ChemSpider 2D Image | 6-(1-Azepanyl)-N~2~-benzyl-5-nitro-2,4-pyrimidinediamine | C17H22N6O2

6-(1-Azepanyl)-N2-benzyl-5-nitro-2,4-pyrimidinediamine

  • Molecular FormulaC17H22N6O2
  • Average mass342.396 Da
  • Monoisotopic mass342.180420 Da
  • ChemSpider ID2519716

More details:

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

2,4-Pyrimidinediamine, 6-(hexahydro-1H-azepin-1-yl)-5-nitro-N2-(phenylmethyl)- [ACD/Index Name]
6-(1-Azepanyl)-N2-benzyl-5-nitro-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
6-(1-Azepanyl)-N2-benzyl-5-nitro-2,4-pyrimidinediamine [ACD/IUPAC Name]
6-(1-Azépanyl)-N2-benzyl-5-nitro-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
6-(azepan-1-yl)-N2-benzyl-5-nitropyrimidine-2,4-diamine
(4-amino-6-azaperhydroepinyl-5-nitropyrimidin-2-yl)benzylamine
6-(azepan-1-yl)-2-N-benzyl-5-nitropyrimidine-2,4-diamine
676157-80-5 [RN]
6-Azepan-1-yl-N*2*-benzyl-5-nitro-pyrimidine-2,4-diamine
AC1MN1TK
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05025566 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 619.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.8±3.0 kJ/mol
    Flash Point: 328.3±34.3 °C
    Index of Refraction: 1.666
    Molar Refractivity: 96.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 166.79
    ACD/KOC (pH 5.5): 1241.42
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 226.48
    ACD/KOC (pH 7.4): 1685.66
    Polar Surface Area: 113 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 71.8±3.0 dyne/cm
    Molar Volume: 260.2±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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-018  (Modified Grain method)
    Subcooled liquid VP: 1.26E-015 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):  2236
       log Kow used: 0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.825 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.910E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -21.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0394
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9376  (months      )
   Biowin4 (Primary Survey Model) :   2.8524  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6152
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2185
 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):  1.68E-013 Pa (1.26E-015 mm Hg)
  Log Koa (Koawin est  ): 22.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+007 
       Octanol/air (Koa) model:  4E+009 
   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 = 235.7065 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.545 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    :  9.29E+004
      Log Koc:  4.968 

 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: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.991E+020  hours   (8.295E+018 days)
    Half-Life from Model Lake : 2.172E+021  hours   (9.049E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       9.23e-008       1.09         1000       
   Water     47              1.44e+003    1000       
   Soil      52.9            2.88e+003    1000       
   Sediment  0.0946          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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