ChemSpider 2D Image | 9-Allyl-9H-purin-6-amine | C8H9N5

9-Allyl-9H-purin-6-amine

  • Molecular FormulaC8H9N5
  • Average mass175.191 Da
  • Monoisotopic mass175.085800 Da
  • ChemSpider ID87129

More details:

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

4121-39-5 [RN]
9-Allyl-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-Allyl-9H-purin-6-amine [ACD/IUPAC Name]
9-Allyl-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-(2-propen-1-yl)- [ACD/Index Name]
9h-purin-6-amine, 9-(2-propenyl)-
440667-78-7 [RN]
9-(2-propen-1-yl)-9H-Purin-6-amine
9-(2-Propenyl)adenine
9-(Prop-2-en-1-yl)-9H-purin-6-amine
More...

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

NSC 77154 [DBID]
NSC77154 [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: 388.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.8±3.0 kJ/mol
    Flash Point: 188.7±30.7 °C
    Index of Refraction: 1.715
    Molar Refractivity: 49.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.56
    ACD/LogD (pH 5.5): 0.60
    ACD/BCF (pH 5.5): 1.63
    ACD/KOC (pH 5.5): 47.75
    ACD/LogD (pH 7.4): 0.65
    ACD/BCF (pH 7.4): 1.83
    ACD/KOC (pH 7.4): 53.67
    Polar Surface Area: 70 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 58.9±7.0 dyne/cm
    Molar Volume: 125.1±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) =  0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-006  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  1.564e+004
       log Kow used: 0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.651E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (KowWin est)
  Log Kaw used:  -10.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4304
   Biowin2 (Non-Linear Model)     :   0.2000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6771  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1177
   Biowin6 (MITI Non-Linear Model):   0.0473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1728
 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):  0.00308 Pa (2.31E-005 mm Hg)
  Log Koa (Koawin est  ): 10.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000974 
       Octanol/air (Koa) model:  0.0143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.034 
       Mackay model           :  0.0723 
       Octanol/air (Koa) model:  0.533 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.2340 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0531 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114
      Log Koc:  2.057 

 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: 0.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.934E+008  hours   (1.639E+007 days)
    Half-Life from Model Lake : 4.291E+009  hours   (1.788E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.76e-005       1.08         1000       
   Water     43.5            900          1000       
   Soil      56.4            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement