ChemSpider 2D Image | N-Benzyl-2-chloro-9-isopropyl-9H-purin-6-amine | C15H16ClN5

N-Benzyl-2-chloro-9-isopropyl-9H-purin-6-amine

  • Molecular FormulaC15H16ClN5
  • Average mass301.774 Da
  • Monoisotopic mass301.109436 Da
  • ChemSpider ID8908424

More details:

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

186692-41-1 [RN]
9H-Purin-6-amine, 2-chloro-9-(1-methylethyl)-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-2-chlor-9-isopropyl-9H-purin-6-amin [German] [ACD/IUPAC Name]
N-benzyl-2-chloro-9-(propan-2-yl)-9H-purin-6-amine
N-Benzyl-2-chloro-9-isopropyl-9H-purin-6-amine [ACD/IUPAC Name]
N-Benzyl-2-chloro-9-isopropyl-9H-purin-6-amine [French] [ACD/IUPAC Name]
2-Chloro-6-benzylamino-9-isopropylpurine
9H-Purin-6-amine,2-chloro-9-(1-methylethyl)-N-(phenylmethyl)-
Benzyl-(2-chloro-9-isopropyl-9H-purin-6-yl)-amine
D-Glutamic acid,N-[(phenylmethoxy)carbonyl]-, 5-(1,1-dimethylethyl) ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 428.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.4±3.0 kJ/mol
    Flash Point: 213.1±31.5 °C
    Index of Refraction: 1.671
    Molar Refractivity: 84.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 500.54
    ACD/KOC (pH 5.5): 2977.53
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 500.54
    ACD/KOC (pH 7.4): 2977.58
    Polar Surface Area: 56 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 48.6±7.0 dyne/cm
    Molar Volume: 225.8±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-009  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  17.19
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  336.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.682E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -10.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3158
   Biowin2 (Non-Linear Model)     :   0.0323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2127  (months      )
   Biowin4 (Primary Survey Model) :   3.1435  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3934
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5307
 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):  2.19E-005 Pa (1.64E-007 mm Hg)
  Log Koa (Koawin est  ): 14.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.832 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.4829 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9226
      Log Koc:  3.965 

 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 = 1.864 (BCF = 73.09)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.931E+009  hours   (1.221E+008 days)
    Half-Life from Model Lake : 3.198E+010  hours   (1.332E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       1.37e-005       2.26         1000       
   Water     9.56            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.536           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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