ChemSpider 2D Image | 1-Chloro-3-methoxy-2-propanol | C4H9ClO2

1-Chloro-3-methoxy-2-propanol

  • Molecular FormulaC4H9ClO2
  • Average mass124.566 Da
  • Monoisotopic mass124.029106 Da
  • ChemSpider ID88461

More details:






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

1-Chlor-3-methoxy-2-propanol [German] [ACD/IUPAC Name]
1-Chloro-3-methoxy-2-propanol [ACD/IUPAC Name]
1-Chloro-3-méthoxy-2-propanol [French] [ACD/IUPAC Name]
1-chloro-3-methoxy-2-propanol|3-CHLORO-2-HYDROXYPROPYL METHYL ETHER
1-chloro-3-methoxypropan-2-ol
2-Propanol, 1-chloro-3-methoxy- [ACD/Index Name]
4151-97-7 [RN]
MFCD00018935 [MDL number]
[4151-97-7] [RN]
223-982-4 [EINECS]
More...

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

AI3-61849 [DBID]
NSC166627 [DBID]
NSC65872 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-36 Alfa Aesar L16239
      23-26-36 Alfa Aesar L16239
      H302-H319 Alfa Aesar L16239
      HARMFUL / IRRITANT Alfa Aesar L16239
      P280-P264-P305+P351+P338-P301+P312-P337+P313-P501a Alfa Aesar L16239
      Warning Alfa Aesar L16239
  • Gas Chromatography
    • Retention Index (Kovats):

      882 (estimated with error: 89) NIST Spectra mainlib_373445
    • Retention Index (Normal Alkane):

      900 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 5 K/min; Start T: 50 C; End T: 150 C; End time: 0 min; Start time: 0 min; CAS no: 4151977; Active phase: SE-30; Carrier gas: Helium; Substrate: Chromosorb W (60-80 mesh); Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Drugov, M.V., Chromato Mass Spectrometric Characterization of Alkoxychlorohydrines and their Trimethylsilyl Ethers, Theoretical and Experim. Chemistry (Rus.), , 1987, 225-230, In original 225-230.) NIST Spectra nist ri
    • Retention Index (Linear):

      904 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 4151977; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pu, Q.-L., Retention Data. NIST Mass Spectrometry Data Center., 2010.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 181.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.7 mmHg at 25°C
Enthalpy of Vaporization: 48.6±6.0 kJ/mol
Flash Point: 63.6±21.8 °C
Index of Refraction: 1.434
Molar Refractivity: 28.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.10
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.47
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.47
Polar Surface Area: 29 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 110.2±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) =  -0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  175.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.306  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.958e+005
       log Kow used: -0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-008  atm-m3/mole
   Group Method:   3.88E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.012E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -6.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3882
   Biowin2 (Non-Linear Model)     :   0.0510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9020  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6871  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5538
   Biowin6 (MITI Non-Linear Model):   0.4915
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5035
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  36.4 Pa (0.273 mm Hg)
  Log Koa (Koawin est  ): 5.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E-008 
       Octanol/air (Koa) model:  1.76E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.98E-006 
       Mackay model           :  6.59E-006 
       Octanol/air (Koa) model:  1.41E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4206 E-12 cm3/molecule-sec
      Half-Life =     0.937 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.239 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.79E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.684E+006  hours   (7.017E+004 days)
    Half-Life from Model Lake : 1.837E+007  hours   (7.655E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00908         22.5         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr




                    

Click to predict properties on the Chemicalize site






Advertisement