ChemSpider 2D Image | 7-benzyl-2-chloropurin-6-amine | C12H10ClN5

7-benzyl-2-chloropurin-6-amine

  • Molecular FormulaC12H10ClN5
  • Average mass259.694 Da
  • Monoisotopic mass259.062469 Da
  • ChemSpider ID2380124

More details:

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

2-Chloro-7-(phenylmethyl)-7H-purin-6-amine
56025-89-9 [RN]
7-Benzyl-2-chlor-7H-purin-6-amin [German] [ACD/IUPAC Name]
7-Benzyl-2-chloro-7H-purin-6-amine [ACD/IUPAC Name]
7-Benzyl-2-chloro-7H-purin-6-amine [French] [ACD/IUPAC Name]
7-benzyl-2-chloropurin-6-amine
7H-Purin-6-amine, 2-chloro-7-(phenylmethyl)- [ACD/Index Name]
2-chloro-7-benzylpurine-6-ylamine
6-Amino-7-benzyl-2-chloropurine
7-Benzyl-2-chloro-7H-purin-6-ylamine

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

A1995/0083807 [DBID]
BAS 01153308 [DBID]
MFCD01114750 [DBID]
ZINC02573194 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 430.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 214.4±31.5 °C
Index of Refraction: 1.751
Molar Refractivity: 69.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 49.97
ACD/KOC (pH 5.5): 572.12
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 49.99
ACD/KOC (pH 7.4): 572.36
Polar Surface Area: 70 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 63.0±7.0 dyne/cm
Molar Volume: 171.3±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-009  (Modified Grain method)
    Subcooled liquid VP: 2.45E-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):  290.7
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4297.9 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 :   8.96E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.714E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -11.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3358
   Biowin2 (Non-Linear Model)     :   0.0572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3057  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2042  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2184
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2057
 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):  3.27E-005 Pa (2.45E-007 mm Hg)
  Log Koa (Koawin est  ): 13.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0918 
       Octanol/air (Koa) model:  9.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.768 
       Mackay model           :  0.88 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.9436 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.797 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.824 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2184
      Log Koc:  3.339 

 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 = 0.974 (BCF = 9.413)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  8.96E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.053E+010  hours   (4.388E+008 days)
    Half-Life from Model Lake : 1.149E+011  hours   (4.787E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       4.61e-006       1.6          1000       
   Water     20.2            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.0969          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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