ChemSpider 2D Image | 1-Chloro-3,3,3-trifluoropropene | C3H2ClF3

1-Chloro-3,3,3-trifluoropropene

  • Molecular FormulaC3H2ClF3
  • Average mass130.496 Da
  • Monoisotopic mass129.979706 Da
  • ChemSpider ID10331370

More details:

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

(E)-1-Chloro-3,3,3-trifluoroprop-1-ene [ACD/IUPAC Name]
1-Chlor-3,3,3-trifluor-1-propen [German] [ACD/IUPAC Name]
1-Chloro-3,3,3-trifluoro-1-propene [ACD/IUPAC Name]
1-Chloro-3,3,3-trifluoro-1-propène [French] [ACD/IUPAC Name]
1-Chloro-3,3,3-trifluoropropene [Wiki]
1-Propene, 1-chloro-3,3,3-trifluoro- [ACD/Index Name]
2730-43-0 [RN]
102687-65-0 [RN]
1-chloro-3,3,3-trifluoroprop-1-ene
1-Chloro-3,3,3-trifluoropropene-1
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 20.8±0.0 °C at 760 mmHg
Vapour Pressure: 882.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 25.6±3.0 kJ/mol
Flash Point: -9.5±17.9 °C
Index of Refraction: 1.348
Molar Refractivity: 21.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.27
ACD/KOC (pH 5.5): 481.58
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.27
ACD/KOC (pH 7.4): 481.58
Polar Surface Area: 0 Å2
Polarizability: 8.4±0.5 10-24cm3
Surface Tension: 16.6±3.0 dyne/cm
Molar Volume: 99.4±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  22.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -110.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  835  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  737.9
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  333.64 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 :   5.48E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.769E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  1.350  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0536
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2246  (months      )
   Biowin4 (Primary Survey Model) :   3.2845  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3895
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6744
 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):  1.11E+005 Pa (835 mm Hg)
  Log Koa (Koawin est  ): 1.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E-011 
       Octanol/air (Koa) model:  3.09E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.73E-010 
       Mackay model           :  2.16E-009 
       Octanol/air (Koa) model:  2.47E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0014 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  10.2144 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.188 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.047 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.012513 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.025025 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    91.588 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    45.794 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.56E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  178.2
      Log Koc:  2.251 

 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 = 1.188 (BCF = 15.4)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  0.548 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.167  hours
    Half-Life from Model Lake :      108.5  hours   (4.522 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.53  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.91  percent
    Total to Air:               98.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       22.8            28.1         1000       
   Water     75.6            1.44e+003    1000       
   Soil      1.02            2.88e+003    1000       
   Sediment  0.59            1.3e+004     0          
     Persistence Time: 111 hr

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