ChemSpider 2D Image | KM2800000 | C5H12O2

KM2800000

  • Molecular FormulaC5H12O2
  • Average mass104.148 Da
  • Monoisotopic mass104.083733 Da
  • ChemSpider ID16778

More details:

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

220-548-6 [EINECS]
2807-30-9 [RN]
2-Propoxyethanol [ACD/IUPAC Name]
2-Propoxyethanol [German] [ACD/IUPAC Name]
2-Propoxyéthanol [French] [ACD/IUPAC Name]
Ethanol, 2-propoxy- [ACD/Index Name]
Ethylene Glycol Monopropyl Ether
Glycol monopropyl ether
KM2800000
Propyl glycol
More...

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

1731983 [DBID]
MFCD00072645 [DBID]
TF513KWZ2Y [DBID]
537675_ALDRICH [DBID]
82400_FLUKA [DBID]
AI3-30229 [DBID]
BRN 1731983 [DBID]
HSDB 6499 [DBID]
UNII:TF513KWZ2Y [DBID]
UNII-TF513KWZ2Y [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      oily colourless odourless liquid OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Flammable. Incompatible with oxidizing agents. May formexplosive mixtures with air. OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      ORL-RAT LD50 4890 mg kg-1 OU Chemical Safety Data (No longer updated) More details

    • Safety:

      Safety glasses. Good ventilation. OU Chemical Safety Data (No longer updated) More details
  • Gas Chromatography

    • Retention Index (Kovats):

      837 (estimated with error: 89) NIST Spectra mainlib_245191, replib_1272
      819 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 170 C; CAS no: 2807309; Active phase: Apiezon L; Data type: Kovats RI; Authors: Singliar, M.; Dykyj, J., Gas chromatography of glycol ethers, Collect. Czech. Chem. Commun., 34, 1969, 767-775.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      809 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 2807309; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      790 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 2807309; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Health Safety Executive, MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography, in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24.) NIST Spectra nist ri
      802 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 2807309; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      816 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 2807309; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri

    • Retention Index (Linear):

      800.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 200 C; End time: 10 min; Start time: 10 min; CAS no: 2807309; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Censullo, A.C.; Jones, D.R.; Wills, M.T., Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography, J. Coat. Technol., 75(936), 2003, 47-53.) NIST Spectra nist ri
      802 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 200 C; End time: 10 min; Start time: 10 min; CAS no: 2807309; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Censullo, A.C.; Jones, D.R.; Wills, M.T., Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography, J. Coat. Technol., 75(936), 2003, 47-53.) NIST Spectra nist ri
      1325.9 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; End time: 10 min; Start time: 10 min; CAS no: 2807309; Active phase: Carbowax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Censullo, A.C.; Jones, D.R.; Wills, M.T., Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography, J. Coat. Technol., 75(936), 2003, 47-53.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 148.4±8.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.6 mmHg at 25°C
Enthalpy of Vaporization: 44.9±6.0 kJ/mol
Flash Point: 51.2±6.3 °C
Index of Refraction: 1.410
Molar Refractivity: 28.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.26
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.03
ACD/KOC (pH 5.5): 35.68
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.03
ACD/KOC (pH 7.4): 35.68
Polar Surface Area: 29 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 114.9±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) =  0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  159.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  149.8 deg C
    VP  (exp database):  3.12E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.169e+005
       log Kow used: 0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7138e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-008  atm-m3/mole
   Group Method:   1.47E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.924E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (KowWin est)
  Log Kaw used:  -5.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5093
   Biowin2 (Non-Linear Model)     :   0.3139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1203  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8172  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7630
   Biowin6 (MITI Non-Linear Model):   0.8960
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7360
 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):  416 Pa (3.12 mm Hg)
  Log Koa (Koawin est  ): 5.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.21E-009 
       Octanol/air (Koa) model:  9.77E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.6E-007 
       Mackay model           :  5.77E-007 
       Octanol/air (Koa) model:  7.82E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6128 E-12 cm3/molecule-sec
      Half-Life =     0.495 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.19E-007 (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: 0.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.065E+004  hours   (1694 days)
    Half-Life from Model Lake : 4.435E+005  hours   (1.848E+004 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       0.28            12           1000       
   Water     40              360          1000       
   Soil      59.6            720          1000       
   Sediment  0.074           3.24e+003    0          
     Persistence Time: 517 hr

Click to predict properties on the Chemicalize site


Advertisement