ChemSpider 2D Image | 2-(4-Benzyl-1-piperidinyl)-N-(3,4-dimethylphenyl)-5-nitro-4,6-pyrimidinediamine | C24H28N6O2

2-(4-Benzyl-1-piperidinyl)-N-(3,4-dimethylphenyl)-5-nitro-4,6-pyrimidinediamine

  • Molecular FormulaC24H28N6O2
  • Average mass432.518 Da
  • Monoisotopic mass432.227386 Da
  • ChemSpider ID2980485

More details:

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

2-(4-Benzyl-1-piperidinyl)-N-(3,4-dimethylphenyl)-5-nitro-4,6-pyrimidindiamin [German] [ACD/IUPAC Name]
2-(4-Benzyl-1-piperidinyl)-N-(3,4-dimethylphenyl)-5-nitro-4,6-pyrimidinediamine [ACD/IUPAC Name]
2-(4-Benzyl-1-pipéridinyl)-N-(3,4-diméthylphényl)-5-nitro-4,6-pyrimidinediamine [French] [ACD/IUPAC Name]
2-(4-benzylpiperidin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
4,6-Pyrimidinediamine, N4-(3,4-dimethylphenyl)-5-nitro-2-[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
{6-amino-5-nitro-2-[4-benzylpiperidyl]pyrimidin-4-yl}(3,4-dimethylphenyl)amine
2-(4-benzylpiperidin-1-yl)-4-N-(3,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
2-(4-Benzyl-piperidin-1-yl)-N-(3,4-dimethyl-phenyl)-5-nitro-pyrimidine-4,6-diamine
673494-02-5 [RN]
AC1MWL40
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 652.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.2±3.0 kJ/mol
    Flash Point: 348.6±34.3 °C
    Index of Refraction: 1.667
    Molar Refractivity: 126.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 9.65
    ACD/LogD (pH 5.5): 7.19
    ACD/BCF (pH 5.5): 170845.13
    ACD/KOC (pH 5.5): 191365.09
    ACD/LogD (pH 7.4): 7.21
    ACD/BCF (pH 7.4): 178115.58
    ACD/KOC (pH 7.4): 199508.80
    Polar Surface Area: 113 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 65.7±3.0 dyne/cm
    Molar Volume: 339.2±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) =  3.30

 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):  2.853
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.038E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -22.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1605
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5139  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5168  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8028
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0833
 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  ): 25.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+010 
       Octanol/air (Koa) model:  7.18E+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 = 229.2251 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 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    :  6.643E+006
      Log Koc:  6.822 

 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 = 1.844 (BCF = 69.82)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   7.3E+020  hours   (3.042E+019 days)
    Half-Life from Model Lake : 7.963E+021  hours   (3.318E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       5.72e-006       1.12         1000       
   Water     5.38            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.336           3.89e+004    0          
     Persistence Time: 7.23e+003 hr

    Click to predict properties on the Chemicalize site


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