ChemSpider 2D Image | 1-[(1,5-Dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-methoxyphenyl)urea | C14H18N4O2

1-[(1,5-Dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-methoxyphenyl)urea

  • Molecular FormulaC14H18N4O2
  • Average mass274.318 Da
  • Monoisotopic mass274.142975 Da
  • ChemSpider ID841883

More details:

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

1-[(1,5-Dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-methoxyphenyl)harnstoff [German] [ACD/IUPAC Name]
1-[(1,5-Dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-methoxyphenyl)urea [ACD/IUPAC Name]
1-[(1,5-Diméthyl-1H-pyrazol-4-yl)méthyl]-3-(4-méthoxyphényl)urée [French] [ACD/IUPAC Name]
Urea, N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-(4-methoxyphenyl)- [ACD/Index Name]
{[(1,5-dimethylpyrazol-4-yl)methyl]amino}-N-(4-methoxyphenyl)carboxamide
1-(1,5-Dimethyl-1H-pyrazol-4-ylmethyl)-3-(4-methoxy-phenyl)-urea
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)urea
957310-57-5 [RN]
MFCD04220636
N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-(4-methoxyphenyl)urea

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

ZINC00611903 [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: 441.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.9±3.0 kJ/mol
    Flash Point: 220.9±28.7 °C
    Index of Refraction: 1.591
    Molar Refractivity: 76.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.94
    ACD/LogD (pH 5.5): 1.83
    ACD/BCF (pH 5.5): 14.39
    ACD/KOC (pH 5.5): 234.68
    ACD/LogD (pH 7.4): 1.83
    ACD/BCF (pH 7.4): 14.41
    ACD/KOC (pH 7.4): 234.91
    Polar Surface Area: 68 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 42.8±7.0 dyne/cm
    Molar Volume: 227.1±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-008  (Modified Grain method)
    Subcooled liquid VP: 1.29E-006 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):  266.4
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  255.27 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 :   3.41E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.105E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -11.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8035
   Biowin2 (Non-Linear Model)     :   0.8742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4600  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1189
   Biowin6 (MITI Non-Linear Model):   0.0374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0013
 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):  0.000172 Pa (1.29E-006 mm Hg)
  Log Koa (Koawin est  ): 13.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0174 
       Octanol/air (Koa) model:  23.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.387 
       Mackay model           :  0.583 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.4890 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.842 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.485 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  197.1
      Log Koc:  2.295 

 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 = 0.933 (BCF = 8.578)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.844E+010  hours   (1.185E+009 days)
    Half-Life from Model Lake : 3.102E+011  hours   (1.293E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       5.79e-007       1.68         1000       
   Water     21              900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.094           8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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