ChemSpider 2D Image | 1-(1-Methyl-1H-pyrazol-3-yl)-3-(3-nitrophenyl)urea | C11H11N5O3

1-(1-Methyl-1H-pyrazol-3-yl)-3-(3-nitrophenyl)urea

  • Molecular FormulaC11H11N5O3
  • Average mass261.237 Da
  • Monoisotopic mass261.086182 Da
  • ChemSpider ID2227483

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

1-(1-Methyl-1H-pyrazol-3-yl)-3-(3-nitrophenyl)harnstoff [German] [ACD/IUPAC Name]
1-(1-Methyl-1H-pyrazol-3-yl)-3-(3-nitrophenyl)urea [ACD/IUPAC Name]
1-(1-Méthyl-1H-pyrazol-3-yl)-3-(3-nitrophényl)urée [French] [ACD/IUPAC Name]
Urea, N-(1-methyl-1H-pyrazol-3-yl)-N'-(3-nitrophenyl)- [ACD/Index Name]
1-(1-Methyl-1H-pyrazol-3-yl)-3-(3-nitro-phenyl)-urea
1-(1-methylpyrazol-3-yl)-3-(3-nitrophenyl)urea
3-(1-METHYL-1H-PYRAZOL-3-YL)-1-(3-NITROPHENYL)UREA
3-(1-METHYLPYRAZOL-3-YL)-1-(3-NITROPHENYL)UREA
MFCD05989185
N-(1-methyl-1H-pyrazol-3-yl)-N'-(3-nitrophenyl)urea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05060777 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 348.8±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.3±3.0 kJ/mol
    Flash Point: 164.7±22.3 °C
    Index of Refraction: 1.677
    Molar Refractivity: 67.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.87
    ACD/LogD (pH 5.5): 1.90
    ACD/BCF (pH 5.5): 16.45
    ACD/KOC (pH 5.5): 258.30
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 16.45
    ACD/KOC (pH 7.4): 258.29
    Polar Surface Area: 105 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 63.5±7.0 dyne/cm
    Molar Volume: 179.4±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-008  (Modified Grain method)
    Subcooled liquid VP: 7.8E-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):  419.9
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8035 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 :   6.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.343E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -12.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3181
   Biowin2 (Non-Linear Model)     :   0.0388
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4523  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3624  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2029
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0301
 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):  0.000104 Pa (7.8E-007 mm Hg)
  Log Koa (Koawin est  ): 14.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0288 
       Octanol/air (Koa) model:  89.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.51 
       Mackay model           :  0.698 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.604 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  136.5
      Log Koc:  2.135 

 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 = 0.822 (BCF = 6.637)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.476E+011  hours   (6.151E+009 days)
    Half-Life from Model Lake : 1.611E+012  hours   (6.71E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       1.5e-007        1.28         1000       
   Water     23.4            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


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