ChemSpider 2D Image | UD4725000 | C3H5ClO

UD4725000

  • Molecular FormulaC3H5ClO
  • Average mass92.524 Da
  • Monoisotopic mass92.002892 Da
  • ChemSpider ID21170955

More details:

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

2-Chlor-2-propen-1-ol [German] [ACD/IUPAC Name]
2-Chloro-2-propen-1-ol [ACD/IUPAC Name]
2-Chloro-2-propén-1-ol [French] [ACD/IUPAC Name]
2-Chloroallyl alcohol
2-Chloroprop-2-en-1-ol
2-Propen-1-ol, 2-chloro- [ACD/Index Name]
5976-47-6 [RN]
MFCD00004701 [MDL number]
UD4725000
2-Chloro-2-propenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

363901_ALDRICH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 138.0±0.0 °C at 760 mmHg
Vapour Pressure: 2.9±0.5 mmHg at 25°C
Enthalpy of Vaporization: 43.7±6.0 kJ/mol
Flash Point: 26.0±20.4 °C
Index of Refraction: 1.448
Molar Refractivity: 21.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.17
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 3.55
ACD/KOC (pH 5.5): 86.22
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 3.55
ACD/KOC (pH 7.4): 86.21
Polar Surface Area: 20 Å2
Polarizability: 8.7±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 81.8±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  117.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -59.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.01  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.907e+004
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70717 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.844E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -3.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.694
      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):  984 Pa (7.38 mm Hg)
  Log Koa (Koawin est  ): 4.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.05E-009 
       Octanol/air (Koa) model:  1.21E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.1E-007 
       Mackay model           :  2.44E-007 
       Octanol/air (Koa) model:  9.71E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2030 E-12 cm3/molecule-sec
      Half-Life =     0.753 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.037 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.162662 E-17 cm3/molecule-sec
      Half-Life =     7.045 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.77E-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: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      222.7  hours   (9.28 days)
    Half-Life from Model Lake :       2510  hours   (104.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.95            16.3         1000       
   Water     45.3            360          1000       
   Soil      52.6            720          1000       
   Sediment  0.087           3.24e+003    0          
     Persistence Time: 350 hr

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