ChemSpider 2D Image | Trichloropropene | C3H3Cl3

Trichloropropene

  • Molecular FormulaC3H3Cl3
  • Average mass145.415 Da
  • Monoisotopic mass143.930038 Da
  • ChemSpider ID28416

More details:

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

1,1,2-Trichlor-1-propen [German] [ACD/IUPAC Name]
1,1,2-Trichloro-1-propene [ACD/IUPAC Name]
1,1,2-Trichloro-1-propène [French] [ACD/IUPAC Name]
1,1,2-Trichloroprop-1-ene
1,1,2-Trichloropropene
1-Propene, 1,1,2-trichloro- [ACD/Index Name]
1-Propene, trichloro-
21400-25-9 [RN]
Trichloro-1-propene
Trichloropropene
More...

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

5OK8WRI910 [DBID]
UNII:5OK8WRI910 [DBID]
UNII-5OK8WRI910 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 118.0±0.0 °C at 760 mmHg
Vapour Pressure: 20.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.2±3.0 kJ/mol
Flash Point: 41.8±17.4 °C
Index of Refraction: 1.485
Molar Refractivity: 30.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 118.19
ACD/KOC (pH 5.5): 1059.66
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.19
ACD/KOC (pH 7.4): 1059.66
Polar Surface Area: 0 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 105.4±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  102.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -73.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  20.4  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  118 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  209.2
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  399.27 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 :   3.60E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.866E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  0.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3441
   Biowin2 (Non-Linear Model)     :   0.0098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3583  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3361  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2832
   Biowin6 (MITI Non-Linear Model):   0.0274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7125
 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):  2.56E+003 Pa (19.2 mm Hg)
  Log Koa (Koawin est  ): 2.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-009 
       Octanol/air (Koa) model:  1.75E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.23E-008 
       Mackay model           :  9.37E-008 
       Octanol/air (Koa) model:  1.4E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1547 E-12 cm3/molecule-sec
      Half-Life =     9.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   111.155 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003326 E-17 cm3/molecule-sec
      Half-Life =   344.528 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 6.8E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.8
      Log Koc:  2.029 

 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 = 1.626 (BCF = 42.24)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  0.036 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.25  hours
    Half-Life from Model Lake :      114.8  hours   (4.781 days)

 Removal In Wastewater Treatment:
    Total removal:              93.43  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     2.83  percent
    Total to Air:               90.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       38.2            216          1000       
   Water     46.5            900          1000       
   Soil      14.3            1.8e+003     1000       
   Sediment  1.11            8.1e+003     0          
     Persistence Time: 169 hr

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