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ChemSpider 2D Image | N-(Diphenylmethyl)-5-nitro-4,6-pyrimidinediamine | C17H15N5O2

N-(Diphenylmethyl)-5-nitro-4,6-pyrimidinediamine

  • Molecular FormulaC17H15N5O2
  • Average mass321.333 Da
  • Monoisotopic mass321.122589 Da
  • ChemSpider ID2231266

More details:

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

4,6-Pyrimidinediamine, N4-(diphenylmethyl)-5-nitro- [ACD/Index Name]
N-(Diphenylmethyl)-5-nitro-4,6-pyrimidindiamin [German] [ACD/IUPAC Name]
N-(Diphenylmethyl)-5-nitro-4,6-pyrimidinediamine [ACD/IUPAC Name]
N-(Diphénylméthyl)-5-nitro-4,6-pyrimidinediamine [French] [ACD/IUPAC Name]
N-(diphenylmethyl)-5-nitropyrimidine-4,6-diamine
4-N-benzhydryl-5-nitropyrimidine-4,6-diamine
N-Benzhydryl-5-nitro-pyrimidine-4,6-diamine

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

ZINC04059567 [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: 545.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 283.4±30.1 °C
Index of Refraction: 1.713
Molar Refractivity: 91.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1034.15
ACD/KOC (pH 5.5): 5003.59
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1035.45
ACD/KOC (pH 7.4): 5009.87
Polar Surface Area: 110 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 71.7±3.0 dyne/cm
Molar Volume: 234.0±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) =  -0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-018  (Modified Grain method)
    Subcooled liquid VP: 3.97E-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):  3.503e+004
       log Kow used: -0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  723.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.817E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.69  (KowWin est)
  Log Kaw used:  -24.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3828
   Biowin2 (Non-Linear Model)     :   0.1438
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2609  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1757  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4908
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7375
 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):  5.29E-013 Pa (3.97E-015 mm Hg)
  Log Koa (Koawin est  ): 23.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67E+006 
       Octanol/air (Koa) model:  2.15E+011 
   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 =  27.4259 E-12 cm3/molecule-sec
      Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.680 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    :  9.11E+004
      Log Koc:  4.960 

 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: -0.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.847E+023  hours   (7.698E+021 days)
    Half-Life from Model Lake : 2.015E+024  hours   (8.397E+022 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       3.63e-011       9.36         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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