ChemSpider 2D Image | N~6~-(2-Phenylethyl)-7H-purine-2,6-diamine | C13H14N6

N6-(2-Phenylethyl)-7H-purine-2,6-diamine

  • Molecular FormulaC13H14N6
  • Average mass254.290 Da
  • Monoisotopic mass254.127991 Da
  • ChemSpider ID17474906

More details:

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

7H-Purine-2,6-diamine, N6-(2-phenylethyl)- [ACD/Index Name]
N6-(2-Phenylethyl)-7H-purin-2,6-diamin [German] [ACD/IUPAC Name]
N6-(2-Phenylethyl)-7H-purine-2,6-diamine [ACD/IUPAC Name]
N6-(2-Phényléthyl)-7H-purine-2,6-diamine [French] [ACD/IUPAC Name]
59856-85-8 [RN]
6-N-(2-phenylethyl)-7H-purine-2,6-diamine
N6-Phenethyl-9H-purine-2,6-diamine
NPD9948

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

Density: 1.4±0.1 g/cm3
Boiling Point: 679.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 364.9±34.3 °C
Index of Refraction: 1.781
Molar Refractivity: 75.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 29.05
ACD/KOC (pH 5.5): 341.00
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.46
ACD/KOC (pH 7.4): 533.60
Polar Surface Area: 93 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 86.1±3.0 dyne/cm
Molar Volume: 180.5±3.0 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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.79E-011  (Modified Grain method)
    Subcooled liquid VP: 1.07E-008 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):  474.6
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1361.1 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 :   2.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.197E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -12.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3417
   Biowin2 (Non-Linear Model)     :   0.1151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3145  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2004  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3167
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1697
 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):  1.43E-006 Pa (1.07E-008 mm Hg)
  Log Koa (Koawin est  ): 14.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1 
       Octanol/air (Koa) model:  26.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.6779 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3375
      Log Koc:  3.528 

 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 = 0.809 (BCF = 6.444)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.51E+010  hours   (1.879E+009 days)
    Half-Life from Model Lake :  4.92E+011  hours   (2.05E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       2.45e-005       1.18         1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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