ChemSpider 2D Image | Halocarban | C14H9Cl2F3N2O

Halocarban

  • Molecular FormulaC14H9Cl2F3N2O
  • Average mass349.135 Da
  • Monoisotopic mass348.004395 Da
  • ChemSpider ID9337

More details:

Featured data source
The Merck Index Online

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

1-(4-Chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea [ACD/IUPAC Name]
1-(4-Chlorophényl)-3-[4-chloro-3-(trifluorométhyl)phényl]urée [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-3-[4-chlor-3-(trifluormethyl)phenyl]harnstoff [German] [ACD/IUPAC Name]
206-724-5 [EINECS]
369-77-7 [RN]
Cloflucarban [USAN]
halocarban [French] [INN]
Halocarban [INN]
Halocarbano [Spanish] [INN]
Halocarbanum [Latin] [INN]
More...

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

2128 [DBID]
AIDS057326 [DBID]
AIDS-057326 [DBID]
D03548 [DBID]
NSC 114133 [DBID]
NSC114133 [DBID]
ZINC00001188 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 328.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 152.7±27.9 °C
Index of Refraction: 1.620
Molar Refractivity: 79.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 7377.16
ACD/KOC (pH 5.5): 20427.98
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7375.22
ACD/KOC (pH 7.4): 20422.60
Polar Surface Area: 41 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 227.3±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-008  (Modified Grain method)
    MP  (exp database):  214.5 deg C
    Subcooled liquid VP: 2.81E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2183
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.002466 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.682E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -7.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3039
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5015  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7389  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2046
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6365
 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):  0.000375 Pa (2.81E-006 mm Hg)
  Log Koa (Koawin est  ): 12.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00801 
       Octanol/air (Koa) model:  1.88 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.224 
       Mackay model           :  0.39 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3397 E-12 cm3/molecule-sec
      Half-Life =     0.746 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.377E+004
      Log Koc:  4.376 

 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 = 3.320 (BCF = 2088)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.064E+006  hours   (8.601E+004 days)
    Half-Life from Model Lake : 2.252E+007  hours   (9.382E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00149         17.9         1000       
   Water     2.52            4.32e+003    1000       
   Soil      77.8            8.64e+003    1000       
   Sediment  19.7            3.89e+004    0          
     Persistence Time: 1e+004 hr

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