ChemSpider 2D Image | MFCD00018016 | C14H15F3N2O

MFCD00018016

  • Molecular FormulaC14H15F3N2O
  • Average mass284.277 Da
  • Monoisotopic mass284.113647 Da
  • ChemSpider ID3310236

More details:

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

1,1-DIALLYL-3-(3-TRIFLUOROMETHYLPHENYL)UREA
1,1-Diallyl-3-[3-(trifluormethyl)phenyl]harnstoff [German] [ACD/IUPAC Name]
1,1-Diallyl-3-[3-(trifluoromethyl)phenyl]urea [ACD/IUPAC Name]
1,1-Diallyl-3-[3-(trifluorométhyl)phényl]urée [French] [ACD/IUPAC Name]
MFCD00018016
N,N-diallyl-N'-[3-(trifluoromethyl)phenyl]urea
Urea, N,N-di-2-propen-1-yl-N'-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
3,3-bis(prop-2-en-1-yl)-1-[3-(trifluoromethyl)phenyl]urea
N,N-diprop-2-enyl{[3-(trifluoromethyl)phenyl]amino}carboxamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 380.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 183.8±27.9 °C
Index of Refraction: 1.521
Molar Refractivity: 71.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 384.25
ACD/KOC (pH 5.5): 2464.18
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 384.25
ACD/KOC (pH 7.4): 2464.17
Polar Surface Area: 32 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 236.0±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-006  (Modified Grain method)
    Subcooled liquid VP: 5.94E-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):  5.389
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42669 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 :   1.45E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.929E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -6.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0918
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0580  (months      )
   Biowin4 (Primary Survey Model) :   3.1632  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0874
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0652
 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):  0.00792 Pa (5.94E-005 mm Hg)
  Log Koa (Koawin est  ): 10.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000379 
       Octanol/air (Koa) model:  0.00454 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0135 
       Mackay model           :  0.0294 
       Octanol/air (Koa) model:  0.266 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.7141 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.924 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4604
      Log Koc:  3.663 

 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 = 2.409 (BCF = 256.7)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.808E+004  hours   (2837 days)
    Half-Life from Model Lake : 7.429E+005  hours   (3.095E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.0363          2.88         1000       
   Water     10.7            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  3.54            1.3e+004     0          
     Persistence Time: 2.18e+003 hr

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