ChemSpider 2D Image | 9-benzyladenine | C12H11N5

9-benzyladenine

  • Molecular FormulaC12H11N5
  • Average mass225.249 Da
  • Monoisotopic mass225.101440 Da
  • ChemSpider ID19088

More details:

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

4261-14-7 [RN]
9-(Phenylmethyl)-9H-purin-6-amine
9-Benzyl-6-aminopurine
9-Benzyl-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-Benzyl-9H-purin-6-amine [ACD/IUPAC Name]
9-Benzyl-9H-purin-6-amine [French] [ACD/IUPAC Name]
9-Benzyl-9H-purin-6-ylamine
9-benzyladenine
9H-Purin-6-amine, 9-(phenylmethyl)- [ACD/Index Name]
Adenine, 9-benzyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-11240 [DBID]
CCRIS 6908 [DBID]
NSC 35649 [DBID]
NSC35649 [DBID]
SQ 21611 [DBID]
ZINC00203076 [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: 488.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 249.0±31.5 °C
    Index of Refraction: 1.739
    Molar Refractivity: 65.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.53
    ACD/LogD (pH 5.5): 1.79
    ACD/BCF (pH 5.5): 13.14
    ACD/KOC (pH 5.5): 212.09
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 14.90
    ACD/KOC (pH 7.4): 240.55
    Polar Surface Area: 70 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 61.6±7.0 dyne/cm
    Molar Volume: 162.0±7.0 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) =  1.53
    Log Kow (Exper. database match) =  1.70
       Exper. Ref:  Lam,SP et al. (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-008  (Modified Grain method)
    Subcooled liquid VP: 7.14E-007 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):  1140
       log Kow used: 1.70 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  440 mg/L (15 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64184 mg/L
    Wat Sol (Exper. database match) =  440.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.848E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (exp database)
  Log Kaw used:  -11.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5346
   Biowin2 (Non-Linear Model)     :   0.4261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5884  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4193  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1139
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1011
 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):  9.52E-005 Pa (7.14E-007 mm Hg)
  Log Koa (Koawin est  ): 13.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0315 
       Octanol/air (Koa) model:  2.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.532 
       Mackay model           :  0.716 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.7791 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.624 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1348
      Log Koc:  3.130 

 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 = 0.609 (BCF = 4.064)
       log Kow used: 1.70 (expkow database)

 Volatilization from Water:
    Henry LC:  1.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.262E+009  hours   (3.026E+008 days)
    Half-Life from Model Lake : 7.922E+010  hours   (3.301E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       3.3e-006        1.25         1000       
   Water     28.9            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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