ChemSpider 2D Image | 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea | C20H23N5O

1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea

  • Molecular FormulaC20H23N5O
  • Average mass349.430 Da
  • Monoisotopic mass349.190247 Da
  • ChemSpider ID9090317

More details:

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

1-[1-(3-Aminophenyl)-3-(2-methyl-2-propanyl)-1H-pyrazol-5-yl]-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-[1-(3-Aminophenyl)-3-(2-methyl-2-propanyl)-1H-pyrazol-5-yl]-3-phenylurea [ACD/IUPAC Name]
1-[1-(3-Aminophényl)-3-(2-méthyl-2-propanyl)-1H-pyrazol-5-yl]-3-phénylurée [French] [ACD/IUPAC Name]
1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea
Urea, N-[1-(3-aminophenyl)-3-(1,1-dimethylethyl)-1H-pyrazol-5-yl]-N'-phenyl- [ACD/Index Name]
1-(1-(3-Aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl)-3-phenylurea
1-[2-(3-Amino-phenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-phenyl-urea
1AW
3-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-1-phenylurea
3-[2-(3-aminophenyl)-5-tert-butylpyrazol-3-yl]-1-phenylurea
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 464.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 234.4±27.3 °C
Index of Refraction: 1.626
Molar Refractivity: 102.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 156.60
ACD/KOC (pH 5.5): 1289.31
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 159.49
ACD/KOC (pH 7.4): 1313.11
Polar Surface Area: 85 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 46.9±7.0 dyne/cm
Molar Volume: 290.7±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-011  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  3.618
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024995 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 :   2.52E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.601E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -16.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2916
   Biowin2 (Non-Linear Model)     :   0.0222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1019  (months      )
   Biowin4 (Primary Survey Model) :   3.0867  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3341
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7508
 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):  2.91E-007 Pa (2.18E-009 mm Hg)
  Log Koa (Koawin est  ): 20.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.3 
       Octanol/air (Koa) model:  1.47E+008 
   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 = 200.5018 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 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    :  3.257E+004
      Log Koc:  4.513 

 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 = 2.219 (BCF = 165.4)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.343E+015  hours   (1.81E+014 days)
    Half-Life from Model Lake : 4.738E+016  hours   (1.974E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       7.51e-010       1.28         1000       
   Water     8.76            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.56            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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