ChemSpider 2D Image | 1-(1-Benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-chlorophenyl)urea | C19H19ClN4O

1-(1-Benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-chlorophenyl)urea

  • Molecular FormulaC19H19ClN4O
  • Average mass354.833 Da
  • Monoisotopic mass354.124725 Da
  • ChemSpider ID3770555

More details:

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

1-(1-Benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-chlorophenyl)urea [ACD/IUPAC Name]
1-(1-Benzyl-3,5-diméthyl-1H-pyrazol-4-yl)-3-(3-chlorophényl)urée [French] [ACD/IUPAC Name]
1-(1-Benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-chlorphenyl)harnstoff [German] [ACD/IUPAC Name]
514817-99-3 [RN]
Urea, N-(3-chlorophenyl)-N'-[3,5-dimethyl-1-(phenylmethyl)-1H-pyrazol-4-yl]- [ACD/Index Name]
1-(1-Benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-chloro-phenyl)-urea
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(3-chlorophenyl)urea
MFCD02372311
N-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-N'-(3-chlorophenyl)urea

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 438.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.6±3.0 kJ/mol
    Flash Point: 219.3±28.7 °C
    Index of Refraction: 1.631
    Molar Refractivity: 100.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.81
    ACD/LogD (pH 5.5): 4.46
    ACD/BCF (pH 5.5): 1449.55
    ACD/KOC (pH 5.5): 6371.14
    ACD/LogD (pH 7.4): 4.46
    ACD/BCF (pH 7.4): 1451.72
    ACD/KOC (pH 7.4): 6380.69
    Polar Surface Area: 59 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 46.1±7.0 dyne/cm
    Molar Volume: 282.6±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-010  (Modified Grain method)
    Subcooled liquid VP: 1.34E-008 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):  0.2943
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011864 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 :   1.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.840E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -11.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6336
   Biowin2 (Non-Linear Model)     :   0.2512
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0807  (months      )
   Biowin4 (Primary Survey Model) :   3.0383  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2362
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9578
 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):  1.79E-006 Pa (1.34E-008 mm Hg)
  Log Koa (Koawin est  ): 16.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68 
       Octanol/air (Koa) model:  5.46E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.0593 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.781 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.254E+004
      Log Koc:  4.353 

 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 = 3.172 (BCF = 1485)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.346E+009  hours   (3.894E+008 days)
    Half-Life from Model Lake :  1.02E+011  hours   (4.248E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       4.37e-005       3.56         1000       
   Water     6.04            1.44e+003    1000       
   Soil      74.3            2.88e+003    1000       
   Sediment  19.7            1.3e+004     0          
     Persistence Time: 3.54e+003 hr

    Click to predict properties on the Chemicalize site


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