ChemSpider 2D Image | 1-[3,5-Dimethyl-1-(1-naphthylmethyl)-1H-pyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)urea | C25H26N4O2

1-[3,5-Dimethyl-1-(1-naphthylmethyl)-1H-pyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)urea

  • Molecular FormulaC25H26N4O2
  • Average mass414.500 Da
  • Monoisotopic mass414.205566 Da
  • ChemSpider ID2230234

More details:

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

1-[3,5-Dimethyl-1-(1-naphthylmethyl)-1H-pyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)harnstoff [German] [ACD/IUPAC Name]
1-[3,5-Dimethyl-1-(1-naphthylmethyl)-1H-pyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)urea [ACD/IUPAC Name]
1-[3,5-Diméthyl-1-(1-naphtylméthyl)-1H-pyrazol-4-yl]-3-(2-méthoxy-5-méthylphényl)urée [French] [ACD/IUPAC Name]
Urea, N-[3,5-dimethyl-1-(1-naphthalenylmethyl)-1H-pyrazol-4-yl]-N'-(2-methoxy-5-methylphenyl)- [ACD/Index Name]
1-(3,5-Dimethyl-1-naphthalen-1-ylmethyl-1H-pyrazol-4-yl)-3-(2-methoxy-5-methyl-phenyl)-urea
1-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)-1H-pyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)urea
1-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)urea
MFCD05141329
N-[3,5-dimethyl-1-(1-naphthylmethyl)-1H-pyrazol-4-yl]-N'-(2-methoxy-5-methylphenyl)urea
N-[3,5-dimethyl-1-(naphthylmethyl)pyrazol-4-yl][(2-methoxy-5-methylphenyl)amino]carboxamide

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

ZINC05041977 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 535.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 277.5±30.1 °C
    Index of Refraction: 1.624
    Molar Refractivity: 122.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.53
    ACD/LogD (pH 5.5): 5.10
    ACD/BCF (pH 5.5): 4424.40
    ACD/KOC (pH 5.5): 14160.97
    ACD/LogD (pH 7.4): 5.10
    ACD/BCF (pH 7.4): 4431.45
    ACD/KOC (pH 7.4): 14183.52
    Polar Surface Area: 68 Å2
    Polarizability: 48.4±0.5 10-24cm3
    Surface Tension: 43.6±7.0 dyne/cm
    Molar Volume: 345.9±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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-013  (Modified Grain method)
    Subcooled liquid VP: 7.5E-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):  0.01293
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00016952 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 :   1.02E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.732E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -13.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8461
   Biowin2 (Non-Linear Model)     :   0.7507
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0005  (months      )
   Biowin4 (Primary Survey Model) :   3.1212  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1745
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1424
 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):  1E-008 Pa (7.5E-011 mm Hg)
  Log Koa (Koawin est  ): 19.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  300 
       Octanol/air (Koa) model:  9.12E+006 
   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 = 188.1740 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.682 Hrs
   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    :  1.857E+005
      Log Koc:  5.269 

 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 = 4.065 (BCF = 1.16e+004)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.169E+012  hours   (4.869E+010 days)
    Half-Life from Model Lake : 1.275E+013  hours   (5.312E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  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       5.29e-005       1.36         1000       
   Water     2.01            1.44e+003    1000       
   Soil      47.7            2.88e+003    1000       
   Sediment  50.3            1.3e+004     0          
     Persistence Time: 5.5e+003 hr

    Click to predict properties on the Chemicalize site


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