ChemSpider 2D Image | 1,3-Dichloro-2-propanol | C3H6Cl2O

1,3-Dichloro-2-propanol

  • Molecular FormulaC3H6Cl2O
  • Average mass128.985 Da
  • Monoisotopic mass127.979568 Da
  • ChemSpider ID21106535

More details:

Featured data source
The Merck Index Online

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3-Dichloro-2-propanol [ACD/IUPAC Name]
0F4P2VQC07
1,3-Dichlor-2-propanol [German] [ACD/IUPAC Name]
1,3-Dichloro-2-propanol [French] [ACD/IUPAC Name]
1,3-dichloropropan-2-ol
202-491-9 [EINECS]
2-Propanol, 1,3-dichloro- [ACD/Index Name]
96-23-1 [RN]
Glycerol-α,γ-dichlorohydrin
MFCD00000951 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

184489_ALDRICH [DBID]
36280_FLUKA [DBID]
AI3-14899 [DBID]
BRN 1732063 [DBID]
c0018 [DBID]
C14399 [DBID]
CCRIS 4693 [DBID]
CCRIS 953 [DBID]
HSDB 5302 [DBID]
Labotest-bb ltbb002096 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      45-21-25 Alfa Aesar A16003
      53-45 Alfa Aesar A16003
      6.1 Alfa Aesar A16003
      Danger Alfa Aesar A16003
      DANGER: POISON, cancer risk, irritates skin, eyes, lungs Alfa Aesar A16003
      DANGER: POISON, teratogen, mutagen, GI/liver/kidney damage Alfa Aesar A16003
      H301-H311-H350 Alfa Aesar A16003
      P280-P281-P301+P310-P361-P405-P501a Alfa Aesar A16003

    • Chemical Class:

      A secondary alcohol that is isopropanol in which one hydrogen of each methyl group is substituted by a chlorine. A liquid at room temperature (melting point <minus/>4<degree/>C, boiling point 174<degr ee/>C at 760 mm Hg), it is used as a solvent for hard resins and nitrocellulose. ChEBI CHEBI:18917
      A secondary alcohol that is isopropanol in which one hydrogen of each methyl group is substituted by a chlorine. A liquid at room temperature (melting point -4??C, boiling point 174<degr; ee/>C at 760 mm Hg), it is used as a solvent for hard resins and nitrocellulose. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18917
      A secondary alcohol that is isopropanol in which one hydrogen of each methyl group is substituted by a chlorine. A liquid at room temperature (melting point -4degreeC, boiling point 174degreeC at 760 mm Hg), it is used as a solvent for hard resins and nitrocellulose. ChEBI CHEBI:18917
  • Gas Chromatography

    • Retention Index (Kovats):

      932 (estimated with error: 89) NIST Spectra mainlib_291412, replib_20708, replib_56518, replib_228220

    • Retention Index (Normal Alkane):

      864.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 96231; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      873 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 96231; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      863 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 3 min at 5 C; 5 - 50 C at 3 deg/min; 50 - 220 C at 5 deg/min; CAS no: 96231; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Brancaleoni, E.; Cecinato, A.; Sparapani, R.; Frattoni, M., Identification and determination of biogenic and anthropogenic volatile organic compounds in forest areas of Northern and Southern Europe and a remote site of the Himalaya region by high-resolution gas chromatography-mass spectrometry, J. Chromatogr., 643, 1993, 55-69., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 96231; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Brachetti, A.; Frattoni, M.; Sparapani, R., Composition and Distribution of Polar and Non-Polar VOCs in Urban, Rural, Forest and Remote Areas, Eur Commission EUR, , 1994, 549-568.) NIST Spectra nist ri
      885 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 96231; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
      1765 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 96231; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri

    • Retention Index (Linear):

      852.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 325 C; CAS no: 96231; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 174.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.8±6.0 kJ/mol
Flash Point: 85.6±0.0 °C
Index of Refraction: 1.462
Molar Refractivity: 27.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.66
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.86
ACD/KOC (pH 5.5): 54.30
ACD/LogD (pH 7.4): 0.66
ACD/BCF (pH 7.4): 1.86
ACD/KOC (pH 7.4): 54.30
Polar Surface Area: 20 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 98.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  189.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.306  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -4 deg C
    BP  (exp database):  176 deg C
    VP  (exp database):  8.01E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.422e+004
       log Kow used: 0.78 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  9.9e+004 mg/L (19 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60820 mg/L
    Wat Sol (Exper. database match) =  99000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-007  atm-m3/mole
   Group Method:   5.23E-009  atm-m3/mole
   Exper Database: 1.29E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.087E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -4.278  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6221
   Biowin2 (Non-Linear Model)     :   0.1961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7277  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5899  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5399
   Biowin6 (MITI Non-Linear Model):   0.3290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8257
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  107 Pa (0.801 mm Hg)
  Log Koa (Koawin est  ): 5.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-008 
       Octanol/air (Koa) model:  2.81E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-006 
       Mackay model           :  2.25E-006 
       Octanol/air (Koa) model:  2.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8931 E-12 cm3/molecule-sec
      Half-Life =     5.650 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    67.800 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.63E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.957
      Log Koc:  0.597 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      516.6  hours   (21.53 days)
    Half-Life from Model Lake :       5731  hours   (238.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.37            136          1000       
   Water     49              900          1000       
   Soil      47.5            1.8e+003     1000       
   Sediment  0.0997          8.1e+003     0          
     Persistence Time: 641 hr

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