ChemSpider 2D Image | 1,4,4-Trichloro-3,3-difluorocyclobutene | C4HCl3F2

1,4,4-Trichloro-3,3-difluorocyclobutene

  • Molecular FormulaC4HCl3F2
  • Average mass193.406 Da
  • Monoisotopic mass191.911194 Da
  • ChemSpider ID227684

More details:

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

1,4,4-Trichlor-3,3-difluorcyclobuten [German] [ACD/IUPAC Name]
1,4,4-Trichloro-3,3-difluorocyclobutene [ACD/IUPAC Name]
1,4,4-Trichloro-3,3-difluorocyclobutène [French] [ACD/IUPAC Name]
Cyclobutene, 1,4,4-trichloro-3,3-difluoro- [ACD/Index Name]
1481-20-5 [RN]
17698-12-3 [RN]
Benzeneacetamide, a-ethyl-N-hydroxy-
CYCLOBUTENE,1,4,4-TRICHLORO-3,3-DIFLUORO-

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

NSC89324 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 124.7±35.0 °C at 760 mmHg
Vapour Pressure: 15.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.8±3.0 kJ/mol
Flash Point: 29.8±19.4 °C
Index of Refraction: 1.482
Molar Refractivity: 33.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.19
ACD/KOC (pH 5.5): 614.38
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.19
ACD/KOC (pH 7.4): 614.38
Polar Surface Area: 0 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 30.8±5.0 dyne/cm
Molar Volume: 115.5±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  116.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  18.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  259.2
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.831 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 :   2.36E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.836E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -0.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0466
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8280  (months      )
   Biowin4 (Primary Survey Model) :   2.9600  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3162
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0501
 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):  2.33E+003 Pa (17.5 mm Hg)
  Log Koa (Koawin est  ): 2.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-009 
       Octanol/air (Koa) model:  1.14E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.64E-008 
       Mackay model           :  1.03E-007 
       Octanol/air (Koa) model:  9.1E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5406 E-12 cm3/molecule-sec
      Half-Life =     1.015 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.177 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.025025 E-17 cm3/molecule-sec
      Half-Life =    45.794 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 7.46E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  484.7
      Log Koc:  2.685 

 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 = 1.338 (BCF = 21.8)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  0.0236 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.454  hours
    Half-Life from Model Lake :      132.5  hours   (5.52 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.50  percent
    Total to Air:               88.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       17.9            23.8         1000       
   Water     67.9            1.44e+003    1000       
   Soil      13.4            2.88e+003    1000       
   Sediment  0.782           1.3e+004     0          
     Persistence Time: 124 hr

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