ChemSpider 2D Image | 1-(2-Amino-4-Phenylimidazol-1-Yl)-3-(2-Fluorophenyl)urea | C16H14FN5O

1-(2-Amino-4-Phenylimidazol-1-Yl)-3-(2-Fluorophenyl)urea

  • Molecular FormulaC16H14FN5O
  • Average mass311.314 Da
  • Monoisotopic mass311.118225 Da
  • ChemSpider ID10999025

More details:

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

1-(2-Amino-4-phenyl-1H-imidazol-1-yl)-3-(2-fluorophenyl)urea [ACD/IUPAC Name]
1-(2-Amino-4-phényl-1H-imidazol-1-yl)-3-(2-fluorophényl)urée [French] [ACD/IUPAC Name]
1-(2-Amino-4-phenyl-1H-imidazol-1-yl)-3-(2-fluorphenyl)harnstoff [German] [ACD/IUPAC Name]
1-(2-Amino-4-Phenylimidazol-1-Yl)-3-(2-Fluorophenyl)urea
Urea, N-(2-amino-4-phenyl-1H-imidazol-1-yl)-N'-(2-fluorophenyl)- [ACD/Index Name]
3-(2-AMINO-4-PHENYL-1H-IMIDAZOL-1-YL)-1-(2-FLUOROPHENYL)UREA
3-(2-AMINO-4-PHENYLIMIDAZOL-1-YL)-1-(2-FLUOROPHENYL)UREA
34X

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.668
Molar Refractivity: 84.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 13.23
ACD/KOC (pH 5.5): 191.63
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.42
ACD/KOC (pH 7.4): 295.81
Polar Surface Area: 85 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 54.0±7.0 dyne/cm
Molar Volume: 226.5±7.0 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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6E-012  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  58.54
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0757 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.42E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.198E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -15.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3163
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9913  (months      )
   Biowin4 (Primary Survey Model) :   3.3085  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2722
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1779
 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):  1.57E-007 Pa (1.18E-009 mm Hg)
  Log Koa (Koawin est  ): 18.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.1 
       Octanol/air (Koa) model:  2.78E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.2479 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.067 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7547
      Log Koc:  3.878 

 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 = 1.333 (BCF = 21.55)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  9.42E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.097E+014  hours   (4.569E+012 days)
    Half-Life from Model Lake : 1.196E+015  hours   (4.985E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       6.16e-008       2.13         1000       
   Water     13.2            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.149           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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