ChemSpider 2D Image | 1-Chloro-2-propen-1-ol | C3H5ClO

1-Chloro-2-propen-1-ol

  • Molecular FormulaC3H5ClO
  • Average mass92.524 Da
  • Monoisotopic mass92.002892 Da
  • ChemSpider ID14481334

More details:

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

1-Chlor-2-propen-1-ol [German] [ACD/IUPAC Name]
1-Chloro-2-propen-1-ol [ACD/IUPAC Name]
1-Chloro-2-propén-1-ol [French] [ACD/IUPAC Name]
2-Propen-1-ol, 1-chloro- [ACD/Index Name]
1-Chloroprop-2-en-1-ol
29721-91-3 [RN]
2-PROPEN-1-OL, CHLORO-
77818-08-7 [RN]
chloroallyl alcohol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 125.8±28.0 °C at 760 mmHg
Vapour Pressure: 5.5±0.5 mmHg at 25°C
Enthalpy of Vaporization: 42.4±6.0 kJ/mol
Flash Point: 58.8±19.4 °C
Index of Refraction: 1.447
Molar Refractivity: 22.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.34
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.25
ACD/KOC (pH 5.5): 40.90
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.25
ACD/KOC (pH 7.4): 40.89
Polar Surface Area: 20 Å2
Polarizability: 8.7±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 82.4±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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  117.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -60.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.21  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.829e+005
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4372e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.465E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -4.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7508
   Biowin2 (Non-Linear Model)     :   0.7231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9815  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7431  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5670
   Biowin6 (MITI Non-Linear Model):   0.5512
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5678
 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):  1.01E+003 Pa (7.57 mm Hg)
  Log Koa (Koawin est  ): 4.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.97E-009 
       Octanol/air (Koa) model:  1.18E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.07E-007 
       Mackay model           :  2.38E-007 
       Octanol/air (Koa) model:  9.44E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7082 E-12 cm3/molecule-sec
      Half-Life =     0.471 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.652 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.73E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.048
      Log Koc:  0.311 

 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: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      451.5  hours   (18.81 days)
    Half-Life from Model Lake :       5006  hours   (208.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.02            7.57         1000       
   Water     46.8            360          1000       
   Soil      52.1            720          1000       
   Sediment  0.0877          3.24e+003    0          
     Persistence Time: 344 hr

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