ChemSpider 2D Image | N-(1-Phenylethyl)-1H-purin-6-amine | C13H13N5

N-(1-Phenylethyl)-1H-purin-6-amine

  • Molecular FormulaC13H13N5
  • Average mass239.276 Da
  • Monoisotopic mass239.117096 Da
  • ChemSpider ID110724

More details:

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

7H-Purin-6-amine, N-(1-phenylethyl)- [ACD/Index Name]
9H-purin-6-amine, N-(1-phenylethyl)-
N-(1-Phenylethyl)-1H-purin-6-amin [German] [ACD/IUPAC Name]
N-(1-Phenylethyl)-1H-purin-6-amine [ACD/IUPAC Name]
N-(1-Phényléthyl)-1H-purin-6-amine [French] [ACD/IUPAC Name]
N-(1-phenylethyl)-9H-purin-6-amine
(1-Phenyl-ethyl)-(9H-purin-6-yl)-amine
1-phenylethyl(7H-purin-6-yl)amine
55553-54-3 [RN]
6-Phenylethylaminopurine
More...

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

IFLab1_002363 [DBID]
MLS000101215 [DBID]
SMR000017460 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 512.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 263.9±25.9 °C
    Index of Refraction: 1.731
    Molar Refractivity: 71.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.39
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 53.01
    ACD/KOC (pH 5.5): 595.05
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 53.47
    ACD/KOC (pH 7.4): 600.16
    Polar Surface Area: 66 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 72.7±3.0 dyne/cm
    Molar Volume: 179.0±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-009  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  1063
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33181 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.708E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -12.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5280
   Biowin2 (Non-Linear Model)     :   0.3782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5574  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1092
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0620
 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):  2.53E-005 Pa (1.9E-007 mm Hg)
  Log Koa (Koawin est  ): 13.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  16.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.811 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.8352 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.858 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1868
      Log Koc:  3.271 

 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 = 0.568 (BCF = 3.699)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.489E+010  hours   (2.287E+009 days)
    Half-Life from Model Lake : 5.988E+011  hours   (2.495E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       1.28e-006       1.15         1000       
   Water     29.9            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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