ChemSpider 2D Image | 6-Benzylaminopurine | C12H11N5

6-Benzylaminopurine

  • Molecular FormulaC12H11N5
  • Average mass225.249 Da
  • Monoisotopic mass225.101440 Da
  • ChemSpider ID56177

More details:






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

6-Benzylaminopurine
1214-39-7 [RN]
1H-Purin-6-amine, N- (phenylmethyl)-
6-(benzylamino)purine
6-BA
6-Benzyl adenine
6-benzyladenine
9H-Purin-6-amine, N-(phenylmethyl)- [ACD/Index Name]
benzyladenine [Wiki]
benzylaminopurine
More...

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

13151_FLUKA [DBID]
ABG 3034 [DBID]
AIDS027173 [DBID]
AIDS-027173 [DBID]
B3274_SIGMA [DBID]
B3408_SIGMA [DBID]
B3656_SIGMA [DBID]
B5920_SIGMA [DBID]
C11263 [DBID]
Caswell No. 081EE [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      light yellow powder Oxford University Chemical Safety Data (No longer updated) More details
      White powder Novochemy [NC-29978]
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 2125 mg kg-1, ORL-MUS LD50 1300 mg kg-1, SKN-MUS LD50 > 5000 mg kg-1, SCU-MUS LD50 >2300 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22 Alfa Aesar A14678
      36 Alfa Aesar A14678
      GHS07 Biosynth B-1000
      H315; H319; H335 Biosynth B-1000
      Harmful SynQuest 3H31-1-V9, 62504
      IRRITANT Matrix Scientific 075454
      P261; P280; P312; P302+P352; P304+P340; P305+P351+P338 Biosynth B-1000
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Biosynth B-1000
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A14678
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 387.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 188.1±30.7 °C
Index of Refraction: 1.731
Molar Refractivity: 65.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.28
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.58
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.39
ACD/KOC (pH 7.4): 81.33
Polar Surface Area: 61 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 58.0±7.0 dyne/cm
Molar Volume: 163.8±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) =  1.23
    Log Kow (Exper. database match) =  1.57
       Exper. Ref:  Shafer,WE (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-009  (Modified Grain method)
    MP  (exp database):  233 deg C
    VP  (exp database):  1.79E-11 mm Hg at 20 deg C
    Subcooled liquid VP: 2.04E-009 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1472
       log Kow used: 1.57 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  60 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64184 mg/L
    Wat Sol (Exper. database match) =  60.00
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-014  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 8.84E-14  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.879E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (exp database)
  Log Kaw used:  -11.442  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  13.012
      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):  2.72E-007 Pa (2.04E-009 mm Hg)
  Log Koa (Koawin est  ): 13.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11 
       Octanol/air (Koa) model:  2.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.5313 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 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    :  1130
      Log Koc:  3.053 

 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 = 0.509 (BCF = 3.228)
       log Kow used: 1.57 (expkow database)

 Volatilization from Water:
    Henry LC:  8.84E-014 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:  9.94E+009  hours   (4.142E+008 days)
    Half-Life from Model Lake : 1.084E+011  hours   (4.518E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       1.4e-005        1.2          1000       
   Water     31.5            900          1000       
   Soil      68.4            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.22e+003 hr




                    

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