ChemSpider 2D Image | 1-(4-Cyanophenyl)-3-(1,1,1,3,3,3-hexafluoro-2-methyl-2-propanyl)urea | C12H9F6N3O

1-(4-Cyanophenyl)-3-(1,1,1,3,3,3-hexafluoro-2-methyl-2-propanyl)urea

  • Molecular FormulaC12H9F6N3O
  • Average mass325.210 Da
  • Monoisotopic mass325.064972 Da
  • ChemSpider ID9769762

More details:

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

1-(4-Cyanophenyl)-3-(1,1,1,3,3,3-hexafluoro-2-methyl-2-propanyl)urea [ACD/IUPAC Name]
1-(4-Cyanophényl)-3-(1,1,1,3,3,3-hexafluoro-2-méthyl-2-propanyl)urée [French] [ACD/IUPAC Name]
1-(4-Cyanphenyl)-3-(1,1,1,3,3,3-hexafluor-2-methyl-2-propanyl)harnstoff [German] [ACD/IUPAC Name]
Urea, N-(4-cyanophenyl)-N'-[2,2,2-trifluoro-1-methyl-1-(trifluoromethyl)ethyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 303.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 137.1±27.9 °C
Index of Refraction: 1.466
Molar Refractivity: 62.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 316.84
ACD/KOC (pH 5.5): 2145.80
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 295.60
ACD/KOC (pH 7.4): 2001.99
Polar Surface Area: 65 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 36.8±5.0 dyne/cm
Molar Volume: 226.2±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-006  (Modified Grain method)
    Subcooled liquid VP: 7.82E-005 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):  5.222
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74334 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 :   6.20E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.269E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -7.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3251
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1601  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6111  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0214
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0406
 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):  0.0104 Pa (7.82E-005 mm Hg)
  Log Koa (Koawin est  ): 11.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000288 
       Octanol/air (Koa) model:  0.0279 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0103 
       Mackay model           :  0.0225 
       Octanol/air (Koa) model:  0.691 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6994 E-12 cm3/molecule-sec
      Half-Life =     1.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2207
      Log Koc:  3.344 

 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 = 1.967 (BCF = 92.64)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.703E+006  hours   (7.096E+004 days)
    Half-Life from Model Lake : 1.858E+007  hours   (7.741E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.00113         33.3         1000       
   Water     4.92            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.479           3.89e+004    0          
     Persistence Time: 7.49e+003 hr

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