ChemSpider 2D Image | 2-Chloro-1-propen-1-one | C3H3ClO

2-Chloro-1-propen-1-one

  • Molecular FormulaC3H3ClO
  • Average mass90.508 Da
  • Monoisotopic mass89.987244 Da
  • ChemSpider ID12170

More details:

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

1-Propen-1-one, 2-chloro- [ACD/Index Name]
2-Chlor-1-propen-1-on [German] [ACD/IUPAC Name]
2-Chloro-1-propen-1-one [ACD/IUPAC Name]
2-Chloro-1-propén-1-one [French] [ACD/IUPAC Name]
2-Chloro-2-propenal
2-chloroacrolein
2-CHLOROPROP-1-EN-1-ONE
2-chloropropenal
2-Chloropropenaldehyde
2-Propenal, 2-chloro- (9CI)
More...

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

BRN 1735675 [DBID]
CCRIS 6865 [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: 49.7±19.0 °C at 760 mmHg
Vapour Pressure: 295.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.3±3.0 kJ/mol
Flash Point: -3.7±22.1 °C
Index of Refraction: 1.403
Molar Refractivity: 20.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.79
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.86
ACD/KOC (pH 5.5): 73.90
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.86
ACD/KOC (pH 7.4): 73.90
Polar Surface Area: 17 Å2
Polarizability: 8.2±0.5 10-24cm3
Surface Tension: 10.5±3.0 dyne/cm
Molar Volume: 85.2±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  22.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -105.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  825  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.853e+004
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11058 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.546E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5931
   Biowin2 (Non-Linear Model)     :   0.4677
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8260  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4444
   Biowin6 (MITI Non-Linear Model):   0.3303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7419
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.1E+005 Pa (825 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73E-011 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.85E-010 
       Mackay model           :  2.18E-009 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2360 E-12 cm3/molecule-sec
      Half-Life =     0.460 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.524 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008133 E-17 cm3/molecule-sec
      Half-Life =   140.905 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.58E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.591
      Log Koc:  0.414 

 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: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.00155 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      1.331  hours
    Half-Life from Model Lake :      94.29  hours   (3.929 days)

 Removal In Wastewater Treatment:
    Total removal:              41.51  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.15  percent
    Total to Air:               40.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.5            11           1000       
   Water     72.2            360          1000       
   Soil      16.1            720          1000       
   Sediment  0.135           3.24e+003    0          
     Persistence Time: 93.6 hr

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