ChemSpider 2D Image | (Z)-3-Chloroallyl alcohol | C3H5ClO

(Z)-3-Chloroallyl alcohol

  • Molecular FormulaC3H5ClO
  • Average mass92.524 Da
  • Monoisotopic mass92.002892 Da
  • ChemSpider ID558874

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-Chlor-2-propen-1-ol [German] [ACD/IUPAC Name]
(2Z)-3-Chloro-2-propen-1-ol [ACD/IUPAC Name]
(2Z)-3-Chloro-2-propén-1-ol [French] [ACD/IUPAC Name]
(2Z)-3-Chloroprop-2-en-1-ol
(Z)-3-chloro-2-Propen-1-ol
(Z)-3-Chloroallyl alcohol
2-Propen-1-ol, 3-chloro-, (2Z)- [ACD/Index Name]
4643-05-4 [RN]
cis-3-chloroprop-2-en-1-ol
1719554 [Beilstein]
More...

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

c0617 [DBID]
C06612 [DBID]
CHEBI:28967 [DBID]
NSC508744 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 126.7±15.0 °C at 760 mmHg
Vapour Pressure: 5.3±0.5 mmHg at 25°C
Enthalpy of Vaporization: 42.5±6.0 kJ/mol
Flash Point: 30.4±20.4 °C
Index of Refraction: 1.468
Molar Refractivity: 22.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 3.12
ACD/KOC (pH 5.5): 78.61
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 3.12
ACD/KOC (pH 7.4): 78.61
Polar Surface Area: 20 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 80.6±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  132.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.291e+005
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92003 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 :   2.54E-006  atm-m3/mole
   Group Method:   1.73E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.338E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -3.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.554
      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)    :   0.6609
   Biowin6 (MITI Non-Linear Model):   0.6695
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8331
 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):  429 Pa (3.22 mm Hg)
  Log Koa (Koawin est  ): 4.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99E-009 
       Octanol/air (Koa) model:  8.79E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.52E-007 
       Mackay model           :  5.59E-007 
       Octanol/air (Koa) model:  7.03E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2530 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  16.8490 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    8.415 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    7.618 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.081331 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.162663 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    14.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     7.045 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 4.06E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.443
      Log Koc:  0.388 

 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: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      326.5  hours   (13.61 days)
    Half-Life from Model Lake :       3643  hours   (151.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.89            16           1000       
   Water     45.8            360          1000       
   Soil      52.2            720          1000       
   Sediment  0.0868          3.24e+003    0          
     Persistence Time: 351 hr

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