ChemSpider 2D Image | 1-CHLORO-1,2,2-TRIFLUOROCYCLOBUTANE | C4H4ClF3

1-CHLORO-1,2,2-TRIFLUOROCYCLOBUTANE

  • Molecular FormulaC4H4ClF3
  • Average mass144.523 Da
  • Monoisotopic mass143.995361 Da
  • ChemSpider ID71423

More details:

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

1-Chlor-1,2,2-trifluorcyclobutan [German] [ACD/IUPAC Name]
1-Chloro-1,2,2-trifluorocyclobutane [French] [ACD/IUPAC Name]
1-CHLORO-1,2,2-TRIFLUOROCYCLOBUTANE [ACD/IUPAC Name]
661-71-2 [RN]
Cyclobutane, 1-chloro-1,2,2-trifluoro- [ACD/Index Name]
1-Chloro-1,2,2-Trifluorocyclobutane [661-71-2]
1-Ctfcb
3,3,3-TRIFLUOROPROPYNE
3,4-Dichloropropiophenone
4-(1,2-dimethylpyridin-1-ium-4-yl)-1,2-dimethyl-pyridin-1-ium dichloride;3,4'-Dichloropropiophenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00042139 [DBID]
MFCD00153099 [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: 81.0±0.0 °C at 760 mmHg
Vapour Pressure: 92.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.8±3.0 kJ/mol
Flash Point: 9.7±17.9 °C
Index of Refraction: 1.373
Molar Refractivity: 23.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.54
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.15
ACD/KOC (pH 5.5): 96.32
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.15
ACD/KOC (pH 7.4): 96.32
Polar Surface Area: 0 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 19.7±5.0 dyne/cm
Molar Volume: 104.2±5.0 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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  40.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -69.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  419  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  254.3
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.386 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.133E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  0.936  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1995
   Biowin2 (Non-Linear Model)     :   0.0128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2824  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2317  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5101
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0871
 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):  5.57E+004 Pa (418 mm Hg)
  Log Koa (Koawin est  ): 1.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.38E-011 
       Octanol/air (Koa) model:  3.27E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.94E-009 
       Mackay model           :  4.31E-009 
       Octanol/air (Koa) model:  2.61E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0862 E-12 cm3/molecule-sec
      Half-Life =   124.073 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.13E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  289.6
      Log Koc:  2.462 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.352E-016  L/mol-sec
  Kb Half-Life at pH 8: 3.458E+013  years  
  Kb Half-Life at pH 7: 3.458E+014  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.884 (BCF = 7.65)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.211 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.23  hours
    Half-Life from Model Lake :      114.2  hours   (4.759 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.79  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.54  percent
    Total to Air:               98.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       51.4            2.98e+003    1000       
   Water     47.7            900          1000       
   Soil      0.749           1.8e+003     1000       
   Sediment  0.198           8.1e+003     0          
     Persistence Time: 164 hr

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