ChemSpider 2D Image | N,N-Dibenzyl-7H-purin-6-amine | C19H17N5

N,N-Dibenzyl-7H-purin-6-amine

  • Molecular FormulaC19H17N5
  • Average mass315.372 Da
  • Monoisotopic mass315.148407 Da
  • ChemSpider ID1612513

More details:

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

7H-Purin-6-amine, N,N-bis(phenylmethyl)- [ACD/Index Name]
9H-purin-6-amine, N,N-bis(phenylmethyl)-
N,N-Dibenzyl-7H-purin-6-amin [German] [ACD/IUPAC Name]
N,N-Dibenzyl-7H-purin-6-amine [ACD/IUPAC Name]
N,N-Dibenzyl-7H-purin-6-amine [French] [ACD/IUPAC Name]
N,N-dibenzyl-9H-purin-6-amine
1H-PURIN-6-AMINE, N,N-BIS(PHENYLMETHYL)-
4236-49-1 [RN]
bisbenzylpurin-6-ylamine
Dibenzyl-(9H-purin-6-yl)-amine

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

IFLab1_002409 [DBID]
ZINC05696207 [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: 607.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.4±31.5 °C
    Index of Refraction: 1.729
    Molar Refractivity: 96.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.16
    ACD/LogD (pH 5.5): 4.70
    ACD/BCF (pH 5.5): 2177.43
    ACD/KOC (pH 5.5): 8441.63
    ACD/LogD (pH 7.4): 4.71
    ACD/BCF (pH 7.4): 2252.05
    ACD/KOC (pH 7.4): 8730.91
    Polar Surface Area: 58 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 71.0±3.0 dyne/cm
    Molar Volume: 240.9±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.37E-012  (Modified Grain method)
    Subcooled liquid VP: 1.71E-009 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):  10.55
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  157.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.686E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -12.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6483
   Biowin2 (Non-Linear Model)     :   0.4764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2914  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1145  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3237
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9622
 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):  2.28E-007 Pa (1.71E-009 mm Hg)
  Log Koa (Koawin est  ): 15.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.2 
       Octanol/air (Koa) model:  881 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.0625 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.914E+004
      Log Koc:  4.772 

 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 = 1.983 (BCF = 96.14)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.047E+010  hours   (2.103E+009 days)
    Half-Life from Model Lake : 5.506E+011  hours   (2.294E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.000124        1.13         1000       
   Water     11.7            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.805           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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