ChemSpider 2D Image | 6-(4-Benzyl-1-piperidinyl)-N~2~-(3-methylphenyl)-5-nitro-2,4-pyrimidinediamine | C23H26N6O2

6-(4-Benzyl-1-piperidinyl)-N2-(3-methylphenyl)-5-nitro-2,4-pyrimidinediamine

  • Molecular FormulaC23H26N6O2
  • Average mass418.491 Da
  • Monoisotopic mass418.211731 Da
  • ChemSpider ID2840287

More details:

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

2,4-Pyrimidinediamine, N2-(3-methylphenyl)-5-nitro-6-[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
6-(4-Benzyl-1-piperidinyl)-N2-(3-methylphenyl)-5-nitro-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
6-(4-Benzyl-1-piperidinyl)-N2-(3-methylphenyl)-5-nitro-2,4-pyrimidinediamine [ACD/IUPAC Name]
6-(4-Benzyl-1-pipéridinyl)-N2-(3-méthylphényl)-5-nitro-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
6-(4-benzylpiperidin-1-yl)-N2-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine
(2Z)-6-(4-benzylpiperidin-1-yl)-2-[(3-methylphenyl)imino]-5-nitro-1,2-dihydropyrimidin-4-amine
{4-amino-5-nitro-6-[4-benzylpiperidyl]pyrimidin-2-yl}(3-methylphenyl)amine
6-(4-benzylpiperidin-1-yl)-2-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine
6-(4-Benzyl-piperidin-1-yl)-5-nitro-N*2*-m-tolyl-pyrimidine-2,4-diamine
714244-88-9 [RN]

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

ZINC05176253 [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: 666.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 357.0±34.3 °C
Index of Refraction: 1.676
Molar Refractivity: 121.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 5291.53
ACD/KOC (pH 5.5): 15965.75
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 5452.30
ACD/KOC (pH 7.4): 16450.85
Polar Surface Area: 113 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 68.0±3.0 dyne/cm
Molar Volume: 322.9±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  744.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-021  (Modified Grain method)
    Subcooled liquid VP: 3.29E-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):  6.267
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.119E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -22.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1125
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6197  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6056  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7943
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8070
 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):  4.39E-016 Pa (3.29E-018 mm Hg)
  Log Koa (Koawin est  ): 25.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.84E+009 
       Octanol/air (Koa) model:  4.06E+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 = 229.0891 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    :  4.018E+006
      Log Koc:  6.604 

 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 = 1.615 (BCF = 41.22)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.942E+020  hours   (3.309E+019 days)
    Half-Life from Model Lake : 8.664E+021  hours   (3.61E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       2.31e-006       1.12         1000       
   Water     6.78            4.32e+003    1000       
   Soil      93              8.64e+003    1000       
   Sediment  0.196           3.89e+004    0          
     Persistence Time: 6.52e+003 hr

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