InChI=1/C3HCl4F3/c4-1(2(5,6)8)3(7,9)10/h1H

Inherent Properties, Identifiers and References

ChemSpider ID:	91864
Empirical Formula:	C₃HCl₄F₃
Molecular Weight:	235.8472
Nominal Mass:	234 Da
Average Mass:	235.8472 Da
Monoisotopic Mass:	233.878445 Da

Systematic Name:

1,1,2,3-tetrachloro-1,3,3-trifluoropropane

SMILES:

FC(F)(Cl)C(Cl)C(Cl)(Cl)F Copy

InChI:

InChI=1/C3HCl4F3/c4-1(2(5,6)8)3(7,9)10/h1H Copy

InChIKey:

XUPGQVZBTSZOMO-UHFFFAOYAW

Std. InChI:

InChI=1S/C3HCl4F3/c4-1(2(5,6)8)3(7,9)10/h1H Copy

Std. InChIKey:

XUPGQVZBTSZOMO-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	4.16	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.15	ACD/LogD (pH 7.4):	4.15
ACD/BCF (pH 5.5):	846.63	ACD/BCF (pH 7.4):	846.63
ACD/KOC (pH 5.5):	4337.55	ACD/KOC (pH 7.4):	4337.55
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	0 Å²
Index of Refraction:	1.422	Molar Refractivity:	35.72 cm³
Molar Volume:	140.4 cm³	Polarizability:	14.16 10^-24cm³
Surface Tension:	27.4 dyne/cm	Density:	1.679 g/cm³
Flash Point:	38.8 °C	Enthalpy of Vaporization:	35.16 kJ/mol
Boiling Point:	129.1 °C at 760 mmHg	Vapour Pressure:	12.6 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  110.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  24  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.112
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.294 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.393E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -0.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1782
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5610  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7981  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1515
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0569
 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):  3.01E+003 Pa (22.6 mm Hg)
  Log Koa (Koawin est  ): 3.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E-010 
       Octanol/air (Koa) model:  2.25E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.6E-008 
       Mackay model           :  7.96E-008 
       Octanol/air (Koa) model:  1.8E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0010 E-12 cm3/molecule-sec
      Half-Life = 10637.050 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.78E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  680.2
      Log Koc:  2.833 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.195E-001  L/mol-sec
  Kb Half-Life at pH 8:      67.142  days   
  Kb Half-Life at pH 7:       1.838  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.200 (BCF = 158.6)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.0157 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.624  hours
    Half-Life from Model Lake :      146.5  hours   (6.104 days)

 Removal In Wastewater Treatment:
    Total removal:              87.39  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:    12.92  percent
    Total to Air:               74.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       17.9            2.55e+005    1000       
   Water     19.1            4.32e+003    1000       
   Soil      58.5            8.64e+003    1000       
   Sediment  4.41            3.89e+004    0          
     Persistence Time: 484 hr

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