ChemSpider 2D Image | 1-[2,2-Bis(4-fluorophenyl)cyclopropyl]-3-(2,6-diisopropylphenyl)urea | C28H30F2N2O

1-[2,2-Bis(4-fluorophenyl)cyclopropyl]-3-(2,6-diisopropylphenyl)urea

  • Molecular FormulaC28H30F2N2O
  • Average mass448.547 Da
  • Monoisotopic mass448.232605 Da
  • ChemSpider ID7979475

More details:






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

1-[2,2-Bis(4-fluorophenyl)cyclopropyl]-3-(2,6-diisopropylphenyl)urea [ACD/IUPAC Name]
1-[2,2-Bis(4-fluorophényl)cyclopropyl]-3-(2,6-diisopropylphényl)urée [French] [ACD/IUPAC Name]
1-[2,2-Bis(4-fluorphenyl)cyclopropyl]-3-(2,6-diisopropylphenyl)harnstoff [German] [ACD/IUPAC Name]
Urea, N-[2,2-bis(4-fluorophenyl)cyclopropyl]-N'-[2,6-bis(1-methylethyl)phenyl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 512.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 263.7±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 128.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.18
ACD/LogD (pH 5.5): 6.68
ACD/BCF (pH 5.5): 70948.55
ACD/KOC (pH 5.5): 103248.91
ACD/LogD (pH 7.4): 6.68
ACD/BCF (pH 7.4): 70947.70
ACD/KOC (pH 7.4): 103247.67
Polar Surface Area: 41 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 375.9±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) =  8.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-011  (Modified Grain method)
    Subcooled liquid VP: 2.6E-009 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):  0.0001951
       log Kow used: 8.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5241e-005 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 :   1.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.719E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.07  (KowWin est)
  Log Kaw used:  -9.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1606
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0322  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9370  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4152
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1095
 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):  3.47E-007 Pa (2.6E-009 mm Hg)
  Log Koa (Koawin est  ): 17.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65 
       Octanol/air (Koa) model:  6.14E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.4514 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.882E+006
      Log Koc:  6.460 

 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 = 3.344 (BCF = 2207)
       log Kow used: 8.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.078E+008  hours   (4.493E+006 days)
    Half-Life from Model Lake : 1.176E+009  hours   (4.901E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00383         3.49         1000       
   Water     0.635           4.32e+003    1000       
   Soil      49.3            8.64e+003    1000       
   Sediment  50.1            3.89e+004    0          
     Persistence Time: 1.35e+004 hr




                    

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