ChemSpider 2D Image | 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-(4-chlorophenyl)urea | C15H19ClN4O

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-(4-chlorophenyl)urea

  • Molecular FormulaC15H19ClN4O
  • Average mass306.791 Da
  • Monoisotopic mass306.124725 Da
  • ChemSpider ID394072

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

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-(4-chlorophenyl)urea
1-(4-Chlorophenyl)-3-[1-methyl-3-(2-methyl-2-propanyl)-1H-pyrazol-5-yl]urea [ACD/IUPAC Name]
1-(4-Chlorophényl)-3-[1-méthyl-3-(2-méthyl-2-propanyl)-1H-pyrazol-5-yl]urée [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-3-[1-methyl-3-(2-methyl-2-propanyl)-1H-pyrazol-5-yl]harnstoff [German] [ACD/IUPAC Name]
1-(5-TERT-BUTYL-2-METHYL-2H-PYRAZOL-3-YL)-3-(4-CHLORO-PHENYL)-UREA
N-[3-(tert-butyl)-1-methyl-1H-pyrazol-5-yl]-N'-(4-chlorophenyl)urea
Urea, N-(4-chlorophenyl)-N'-[3-(1,1-dimethylethyl)-1-methyl-1H-pyrazol-5-yl]- [ACD/Index Name]
1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-(4-chlorophenyl)urea
1-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-3-(4-chlorophenyl)urea
1-(5-TERT-BUTYL-2-METHYLPYRAZOL-3-YL)-3-(4-CHLOROPHENYL)UREA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00165878 [DBID]
  • Miscellaneous
    • Chemical Class:

      A member of the class of phenylureas that is urea which is substituted at position 1 by a 3-<ital>tert</ital>-butyl-1-methylpyrazol-5-yl group and at position 3 by a <ital>p</ital>-chlorophenyl group. ChEBI CHEBI:47249
      A member of the class of phenylureas that is urea which is substituted at position 1 by a 3-tert-butyl-1-methylpyrazol-5-yl group and at position 3 by a p-chlorophenyl group. ChEBI CHEBI:47249

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

Density: 1.2±0.1 g/cm3
Boiling Point: 359.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 171.0±26.5 °C
Index of Refraction: 1.593
Molar Refractivity: 84.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 619.40
ACD/KOC (pH 5.5): 3462.41
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 622.94
ACD/KOC (pH 7.4): 3482.19
Polar Surface Area: 59 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 41.7±7.0 dyne/cm
Molar Volume: 250.5±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-008  (Modified Grain method)
    Subcooled liquid VP: 8.82E-007 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):  3.295
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56432 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 :   3.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.340E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -9.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2351
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1025  (months      )
   Biowin4 (Primary Survey Model) :   3.0863  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0841
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6959
 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):  0.000118 Pa (8.82E-007 mm Hg)
  Log Koa (Koawin est  ): 14.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0255 
       Octanol/air (Koa) model:  26.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.48 
       Mackay model           :  0.671 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.6378 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): 0.575 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1397
      Log Koc:  3.145 

 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 = 2.484 (BCF = 304.9)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.297E+008  hours   (1.374E+007 days)
    Half-Life from Model Lake : 3.597E+009  hours   (1.499E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       3.22e-005       1.28         1000       
   Water     8.31            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.5             1.3e+004     0          
     Persistence Time: 2.96e+003 hr




                    

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