ChemSpider 2D Image | UD2792000 | C3H3F3

UD2792000

  • Molecular FormulaC3H3F3
  • Average mass96.051 Da
  • Monoisotopic mass96.018684 Da
  • ChemSpider ID12151

More details:

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

1-Propene, 3,3,3-trifluoro- [ACD/Index Name]
211-637-0 [EINECS]
3,3,3-Trifluor-1-propen [German] [ACD/IUPAC Name]
3,3,3-Trifluoro-1-propene [ACD/IUPAC Name]
3,3,3-Trifluoro-1-propène [French] [ACD/IUPAC Name]
3,3,3-trifluoroprop-1-ene
3,3,3-Trifluoropropene
3,3,3-Trifluoropropylene
677-21-4 [RN]
FXFF1U1 [WLN]
More...

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

DOJ1I8IOXE [DBID]
MFCD00039265 [DBID]
371378_ALDRICH [DBID]
BRN 1740177 [DBID]
HSDB 6277 [DBID]
UNII:DOJ1I8IOXE [DBID]
UNII-DOJ1I8IOXE [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: -17.0±0.0 °C at 760 mmHg
Vapour Pressure: 3192.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 22.5±3.0 kJ/mol
Flash Point: -91.5±6.4 °C
Index of Refraction: 1.288
Molar Refractivity: 16.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.20
ACD/KOC (pH 5.5): 232.50
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.20
ACD/KOC (pH 7.4): 232.50
Polar Surface Area: 0 Å2
Polarizability: 6.4±0.5 10-24cm3
Surface Tension: 11.3±3.0 dyne/cm
Molar Volume: 89.5±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -29.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -139.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E+003  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  -17 deg C
    VP  (exp database):  4.39E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1954
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  728.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.62E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.916E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  1.493  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1814
   Biowin2 (Non-Linear Model)     :   0.0176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4739  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4348  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4971
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6155
 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):  5.85E+005 Pa (4.39E+003 mm Hg)
  Log Koa (Koawin est  ): 0.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.13E-012 
       Octanol/air (Koa) model:  9.71E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.85E-010 
       Mackay model           :  4.1E-010 
       Octanol/air (Koa) model:  7.76E-011 

 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): 2.98E-010 (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 = 0.912 (BCF = 8.173)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.762 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.001  hours
    Half-Life from Model Lake :       93.1  hours   (3.879 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.66  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.54  percent
    Total to Air:               99.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.7            11.9         1000       
   Water     85              900          1000       
   Soil      0.905           1.8e+003     1000       
   Sediment  0.366           8.1e+003     0          
     Persistence Time: 91.8 hr

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