ChemSpider 2D Image | N-(3-methoxyphenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine | C15H14N6O3

N-(3-methoxyphenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine

  • Molecular FormulaC15H14N6O3
  • Average mass326.310 Da
  • Monoisotopic mass326.112732 Da
  • ChemSpider ID5902309

More details:

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

N-(3-methoxyphenyl)-6-methyl-2-(4-nitro-1H-pyrazol-1-yl)pyrimidin-4-amine
N-(3-methoxyphenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine
(3-Methoxy-phenyl)-[6-methyl-2-(4-nitro-pyrazol-1-yl)-pyrimidin-4-yl]-amine
1001831-70-4 [RN]

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

ZINC05251712 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 590.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.1±3.0 kJ/mol
    Flash Point: 311.1±32.9 °C
    Index of Refraction: 1.686
    Molar Refractivity: 86.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.40
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 22.60
    ACD/KOC (pH 5.5): 324.15
    ACD/LogD (pH 7.4): 2.09
    ACD/BCF (pH 7.4): 22.64
    ACD/KOC (pH 7.4): 324.68
    Polar Surface Area: 111 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 58.7±7.0 dyne/cm
    Molar Volume: 228.3±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-009  (Modified Grain method)
    Subcooled liquid VP: 8.04E-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):  580
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1634.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.625E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -16.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2400
   Biowin2 (Non-Linear Model)     :   0.0386
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0405  (months      )
   Biowin4 (Primary Survey Model) :   3.1688  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3093
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5971
 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):  1.07E-005 Pa (8.04E-008 mm Hg)
  Log Koa (Koawin est  ): 17.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.28 
       Octanol/air (Koa) model:  1.34E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.91 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.9656 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  603.7
      Log Koc:  2.781 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.898E+015  hours   (1.207E+014 days)
    Half-Life from Model Lake : 3.161E+016  hours   (1.317E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       6.23e-011       1.28         1000       
   Water     44.3            1.44e+003    1000       
   Soil      55.6            2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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