ChemSpider 2D Image | 1-[4-(3-Amino-7-methoxy-1,2-benzoxazol-4-yl)phenyl]-3-(4-fluoro-3-methylphenyl)urea | C22H19FN4O3

1-[4-(3-Amino-7-methoxy-1,2-benzoxazol-4-yl)phenyl]-3-(4-fluoro-3-methylphenyl)urea

  • Molecular FormulaC22H19FN4O3
  • Average mass406.410 Da
  • Monoisotopic mass406.144104 Da
  • ChemSpider ID9638725

More details:

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

1-[4-(3-Amino-7-methoxy-1,2-benzoxazol-4-yl)phenyl]-3-(4-fluor-3-methylphenyl)harnstoff [German] [ACD/IUPAC Name]
1-[4-(3-Amino-7-methoxy-1,2-benzoxazol-4-yl)phenyl]-3-(4-fluoro-3-methylphenyl)urea [ACD/IUPAC Name]
1-[4-(3-Amino-7-méthoxy-1,2-benzoxazol-4-yl)phényl]-3-(4-fluoro-3-méthylphényl)urée [French] [ACD/IUPAC Name]
Urea, N-[4-(3-amino-7-methoxy-1,2-benzisoxazol-4-yl)phenyl]-N'-(4-fluoro-3-methylphenyl)- [ACD/Index Name]
Kinome_547

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

Density: 1.4±0.1 g/cm3
Boiling Point: 542.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.8±30.1 °C
Index of Refraction: 1.706
Molar Refractivity: 113.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 686.33
ACD/KOC (pH 5.5): 3732.17
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 686.47
ACD/KOC (pH 7.4): 3732.92
Polar Surface Area: 102 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 61.6±3.0 dyne/cm
Molar Volume: 292.0±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-013  (Modified Grain method)
    Subcooled liquid VP: 4.54E-011 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):  0.5185
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.155E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -17.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3031
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6262  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1750  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3262
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5739
 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):  6.05E-009 Pa (4.54E-011 mm Hg)
  Log Koa (Koawin est  ): 21.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  496 
       Octanol/air (Koa) model:  5.97E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 269.0293 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.626 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.288E+005
      Log Koc:  5.968 

 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 = 2.664 (BCF = 461.8)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.001E+015  hours   (2.084E+014 days)
    Half-Life from Model Lake : 5.456E+016  hours   (2.273E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       1.35e-008       0.954        1000       
   Water     3.7             4.32e+003    1000       
   Soil      92.2            8.64e+003    1000       
   Sediment  4.1             3.89e+004    0          
     Persistence Time: 8.44e+003 hr

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