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ChemSpider 2D Image | 3-chloro-1,1,1-trifluoropropane | C3H4ClF3

3-chloro-1,1,1-trifluoropropane

  • Molecular FormulaC3H4ClF3
  • Average mass132.512 Da
  • Monoisotopic mass131.995361 Da
  • ChemSpider ID9606

More details:

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

3-chloro-1,1,1-trifluoropropane [ACD/IUPAC Name]
1,1,1-Trifluoro-3-chloropropane
1-Chloro-3,3,3-trifluoropropane
207-307-0 [EINECS]
3-Chlor-1,1,1-trifluorpropan [German] [ACD/IUPAC Name]
3-Chloro-1,1,1-trifluoropropane [French] [ACD/IUPAC Name]
4-01-00-00193 [Beilstein]
460-35-5 [RN]
5C535H1OII
HCFC-253fb
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00069094 [DBID]
BRN 1734941 [DBID]
Freon 253 [DBID]
HCFC-253 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 44.1±8.0 °C at 760 mmHg
Vapour Pressure: 380.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.6±3.0 kJ/mol
Flash Point: -6.8±10.4 °C
Index of Refraction: 1.324
Molar Refractivity: 21.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.24
ACD/KOC (pH 5.5): 244.55
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.24
ACD/KOC (pH 7.4): 244.55
Polar Surface Area: 0 Å2
Polarizability: 8.4±0.5 10-24cm3
Surface Tension: 16.6±3.0 dyne/cm
Molar Volume: 105.8±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  45.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -101.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  355  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -106.5 deg C
    BP  (exp database):  45.1 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  123
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  305.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-001  atm-m3/mole
   Group Method:   3.08E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.032E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  1.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0526
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2202  (months      )
   Biowin4 (Primary Survey Model) :   3.2815  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4700
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8734
 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):  4.69E+004 Pa (352 mm Hg)
  Log Koa (Koawin est  ): 1.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.39E-011 
       Octanol/air (Koa) model:  5.04E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.31E-009 
       Mackay model           :  5.11E-009 
       Octanol/air (Koa) model:  4.03E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4604 E-12 cm3/molecule-sec
      Half-Life =    23.231 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.71E-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]:
  Total Kb for pH > 8 at 25 deg C :  3.682E-008  L/mol-sec
  Kb Half-Life at pH 8: 5.965E+005  years  
  Kb Half-Life at pH 7: 5.965E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.213 (BCF = 16.33)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.0308 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.197  hours
    Half-Life from Model Lake :      109.6  hours   (4.566 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.11  percent
    Total to Air:               91.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       45.1            558          1000       
   Water     49.1            1.44e+003    1000       
   Soil      5.41            2.88e+003    1000       
   Sediment  0.405           1.3e+004     0          
     Persistence Time: 172 hr

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