ChemSpider 2D Image | 3-Benzyladenine | C12H11N5

3-Benzyladenine

  • Molecular FormulaC12H11N5
  • Average mass225.249 Da
  • Monoisotopic mass225.101440 Da
  • ChemSpider ID87121

More details:

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

3-Benzyl-3H-purin-6-amin [German] [ACD/IUPAC Name]
3-Benzyl-3H-purin-6-amine [ACD/IUPAC Name]
3-Benzyl-3H-purin-6-amine [French] [ACD/IUPAC Name]
3-Benzyladenine
3H-Purin-6-amine, 3-(phenylmethyl)- [ACD/Index Name]
7280-81-1 [RN]
Adenine, 3-benzyl-
MFCD02167626 [MDL number]
10211-84-4 [RN]
124082-16-2 [RN]
More...

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

AB-323/13887461 [DBID]
AIDS021098 [DBID]
AIDS-021098 [DBID]
NCIOpen2_003912 [DBID]
NSC211695 [DBID]
NSC76926 [DBID]
ZINC00339542 [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: 373.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 179.6±30.7 °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: -0.53
ACD/LogD (pH 5.5): -0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.76
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.56
ACD/KOC (pH 7.4): 46.84
Polar Surface Area: 66 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) =  0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-006  (Modified Grain method)
    Subcooled liquid VP: 3.43E-005 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):  2.383e+004
       log Kow used: 0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8662.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.052E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.15  (KowWin est)
  Log Kaw used:  -8.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9222
   Biowin2 (Non-Linear Model)     :   0.9381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7478  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5709  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0856
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8260
 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):  0.00457 Pa (3.43E-005 mm Hg)
  Log Koa (Koawin est  ): 8.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000656 
       Octanol/air (Koa) model:  0.000234 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0231 
       Mackay model           :  0.0499 
       Octanol/air (Koa) model:  0.0184 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.5749 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.894 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0365 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.656E+004
      Log Koc:  4.563 

 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: 0.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.421E+007  hours   (1.009E+006 days)
    Half-Life from Model Lake : 2.641E+008  hours   (1.1E+007 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       0.000515        1.77         1000       
   Water     45.5            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 983 hr

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