ChemSpider 2D Image | N~2~-Cyclohexyl-5-nitro-2,4-pyrimidinediamine | C10H15N5O2

N2-Cyclohexyl-5-nitro-2,4-pyrimidinediamine

  • Molecular FormulaC10H15N5O2
  • Average mass237.258 Da
  • Monoisotopic mass237.122574 Da
  • ChemSpider ID224077

More details:

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

2,4-Pyrimidinediamine, N2-cyclohexyl-5-nitro- [ACD/Index Name]
N2-Cyclohexyl-5-nitro-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
N2-Cyclohexyl-5-nitro-2,4-pyrimidinediamine [ACD/IUPAC Name]
N2-Cyclohexyl-5-nitro-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
2-N-cyclohexyl-5-nitropyrimidine-2,4-diamine
5096-86-6 [RN]
N*2*-Cyclohexyl-5-nitro-pyrimidine-2,4-diamine
N2-cyclohexyl-5-nitropyrimidine-2,4-diamine
n2-cyclohexyl-5-nitropyrimidine-2,4-diamine

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

NSC81188 [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: 476.3±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 241.8±29.6 °C
    Index of Refraction: 1.665
    Molar Refractivity: 63.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.89
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 24.02
    ACD/KOC (pH 5.5): 338.35
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 24.11
    ACD/KOC (pH 7.4): 339.65
    Polar Surface Area: 110 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 73.3±3.0 dyne/cm
    Molar Volume: 172.0±3.0 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) =  -0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-014  (Modified Grain method)
    Subcooled liquid VP: 4.91E-012 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):  8.983e+004
       log Kow used: -0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11178 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.935E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.60  (KowWin est)
  Log Kaw used:  -18.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1666
   Biowin2 (Non-Linear Model)     :   0.0149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4027  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2872  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2021
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8133
 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):  6.55E-010 Pa (4.91E-012 mm Hg)
  Log Koa (Koawin est  ): 18.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.58E+003 
       Octanol/air (Koa) model:  2.68E+005 
   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 =  34.4930 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.721 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    :  251.6
      Log Koc:  2.401 

 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: -0.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.605E+017  hours   (6.689E+015 days)
    Half-Life from Model Lake : 1.751E+018  hours   (7.297E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.24e-008       7.44         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

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