ChemSpider 2D Image | 3,3,3-Trichloro-1-propene | C3H3Cl3

3,3,3-Trichloro-1-propene

  • Molecular FormulaC3H3Cl3
  • Average mass145.415 Da
  • Monoisotopic mass143.930038 Da
  • ChemSpider ID15825

More details:

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

1-Propene, 3,3,3-trichloro- [ACD/Index Name]
2233-00-3 [RN]
3,3,3-Trichlor-1-propen [German] [ACD/IUPAC Name]
3,3,3-Trichloro-1-propene [ACD/IUPAC Name]
3,3,3-Trichloro-1-propène [French] [ACD/IUPAC Name]
3,3,3-Trichloroprop-1-ene
Propene, 3,3,3-trichloro-
"3,3,3-TRICHLOROPROP-1-ENE"
(Trichloromethyl)ethene
(Trichloromethyl)ethylene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1740219 [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: 114.5±0.0 °C at 760 mmHg
Vapour Pressure: 23.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.8±3.0 kJ/mol
Flash Point: 37.7±21.5 °C
Index of Refraction: 1.474
Molar Refractivity: 30.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.62
ACD/KOC (pH 5.5): 625.74
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.62
ACD/KOC (pH 7.4): 625.74
Polar Surface Area: 0 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 107.4±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  88.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -60.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  19.9  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -30 deg C
    BP  (exp database):  114.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  203.7
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  451.97 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 :   4.23E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.869E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -0.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1602
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1462  (months      )
   Biowin4 (Primary Survey Model) :   3.1827  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3690
   Biowin6 (MITI Non-Linear Model):   0.0429
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2373
 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):  2.49E+003 Pa (18.7 mm Hg)
  Log Koa (Koawin est  ): 3.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-009 
       Octanol/air (Koa) model:  1.52E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.35E-008 
       Mackay model           :  9.63E-008 
       Octanol/air (Koa) model:  1.22E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9880 E-12 cm3/molecule-sec
      Half-Life =     0.535 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.421 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 6.99E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.63
      Log Koc:  1.985 

 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 = 1.636 (BCF = 43.26)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  0.00423 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.397  hours
    Half-Life from Model Lake :      116.4  hours   (4.848 days)

 Removal In Wastewater Treatment:
    Total removal:              63.88  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     3.87  percent
    Total to Air:               59.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.28            11.9         1000       
   Water     31.1            1.44e+003    1000       
   Soil      63.8            2.88e+003    1000       
   Sediment  0.837           1.3e+004     0          
     Persistence Time: 282 hr

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