ChemSpider 2D Image | N-(3,3-Diphenylpropyl)-7H-purin-6-amine | C20H19N5

N-(3,3-Diphenylpropyl)-7H-purin-6-amine

  • Molecular FormulaC20H19N5
  • Average mass329.398 Da
  • Monoisotopic mass329.164032 Da
  • ChemSpider ID1612502

More details:

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

7H-Purin-6-amine, N-(3,3-diphenylpropyl)- [ACD/Index Name]
9H-purin-6-amine, N-(3,3-diphenylpropyl)-
N-(3,3-Diphenylpropyl)-7H-purin-6-amin [German] [ACD/IUPAC Name]
N-(3,3-Diphenylpropyl)-7H-purin-6-amine [ACD/IUPAC Name]
N-(3,3-Diphénylpropyl)-7H-purin-6-amine [French] [ACD/IUPAC Name]
N-(3,3-Diphenylpropyl)-9H-purin-6-amine
(3,3-Diphenyl-propyl)-(9H-purin-6-yl)-amine
(3,3-diphenylpropyl)purin-6-ylamine
537666-85-6 [RN]

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

ZINC02719605 [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: 637.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.2±3.0 kJ/mol
    Flash Point: 339.6±31.5 °C
    Index of Refraction: 1.706
    Molar Refractivity: 100.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.52
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1193.00
    ACD/KOC (pH 5.5): 5509.82
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1216.70
    ACD/KOC (pH 7.4): 5619.25
    Polar Surface Area: 66 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 65.9±3.0 dyne/cm
    Molar Volume: 258.6±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-012  (Modified Grain method)
    Subcooled liquid VP: 7E-010 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):  6.542
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.094E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -13.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6678
   Biowin2 (Non-Linear Model)     :   0.6455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3054  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2054  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2378
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1799
 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):  9.33E-008 Pa (7E-010 mm Hg)
  Log Koa (Koawin est  ): 16.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.1 
       Octanol/air (Koa) model:  1.45E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.7352 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.482E+005
      Log Koc:  5.171 

 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 = 2.095 (BCF = 124.5)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.004E+011  hours   (2.501E+010 days)
    Half-Life from Model Lake : 6.549E+012  hours   (2.729E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       2.67e-005       1.15         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.13            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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