ChemSpider 2D Image | 6-(4-Benzyl-1-piperidinyl)-N~2~-(4-methylbenzyl)-5-nitro-2,4-pyrimidinediamine | C24H28N6O2

6-(4-Benzyl-1-piperidinyl)-N2-(4-methylbenzyl)-5-nitro-2,4-pyrimidinediamine

  • Molecular FormulaC24H28N6O2
  • Average mass432.518 Da
  • Monoisotopic mass432.227386 Da
  • ChemSpider ID3444014

More details:






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

2,4-Pyrimidinediamine, N2-[(4-methylphenyl)methyl]-5-nitro-6-[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
6-(4-Benzyl-1-piperidinyl)-N2-(4-methylbenzyl)-5-nitro-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
6-(4-Benzyl-1-piperidinyl)-N2-(4-methylbenzyl)-5-nitro-2,4-pyrimidinediamine [ACD/IUPAC Name]
6-(4-Benzyl-1-pipéridinyl)-N2-(4-méthylbenzyl)-5-nitro-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
6-(4-benzylpiperidin-1-yl)-N2-(4-methylbenzyl)-5-nitropyrimidine-2,4-diamine
{4-amino-5-nitro-6-[4-benzylpiperidyl]pyrimidin-2-yl}[(4-methylphenyl)methyl]amine
578700-19-3 [RN]
6-(4-benzylpiperidin-1-yl)-2-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine
6-(4-Benzyl-piperidin-1-yl)-N*2*-(4-methyl-benzyl)-5-nitro-pyrimidine-2,4-diamine

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 688.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.0±3.0 kJ/mol
    Flash Point: 370.3±34.3 °C
    Index of Refraction: 1.672
    Molar Refractivity: 126.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.98
    ACD/LogD (pH 5.5): 5.01
    ACD/BCF (pH 5.5): 3632.41
    ACD/KOC (pH 5.5): 11778.43
    ACD/LogD (pH 7.4): 5.07
    ACD/BCF (pH 7.4): 4224.44
    ACD/KOC (pH 7.4): 13698.14
    Polar Surface Area: 113 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 67.9±3.0 dyne/cm
    Molar Volume: 337.0±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) =  2.75
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  756.37  (Adapted Stein & Brown method)
        Melting Pt (deg C):  332.35  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.52E-022  (Modified Grain method)
        Subcooled liquid VP: 1.37E-018 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):  8.54
           log Kow used: 2.75 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.024954 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.85E-025  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.019E-023 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.75  (KowWin est)
      Log Kaw used:  -22.703  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  25.453
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1058
       Biowin2 (Non-Linear Model)     :   0.0020
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.5887  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.5853  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.8917
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.8143
     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):  1.83E-016 Pa (1.37E-018 mm Hg)
      Log Koa (Koawin est  ): 25.453
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.64E+010 
           Octanol/air (Koa) model:  6.97E+012 
       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 = 237.7753 E-12 cm3/molecule-sec
          Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.540 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    :  5.568E+006
          Log Koc:  6.746 
    
     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 = 1.415 (BCF = 25.99)
           log Kow used: 2.75 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.85E-025 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.514E+021  hours   (1.047E+020 days)
        Half-Life from Model Lake : 2.742E+022  hours   (1.143E+021 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.05  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.94  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       2.13e-006       1.08         1000       
       Water     8.95            4.32e+003    1000       
       Soil      90.9            8.64e+003    1000       
       Sediment  0.138           3.89e+004    0          
         Persistence Time: 5.66e+003 hr
    
    
    
    
                        

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