ChemSpider 2D Image | N~6~-[2-(2-Methoxyphenyl)ethyl]-7H-purine-2,6-diamine | C14H16N6O

N6-[2-(2-Methoxyphenyl)ethyl]-7H-purine-2,6-diamine

  • Molecular FormulaC14H16N6O
  • Average mass284.316 Da
  • Monoisotopic mass284.138550 Da
  • ChemSpider ID17474372

More details:

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

7H-Purine-2,6-diamine, N6-[2-(2-methoxyphenyl)ethyl]- [ACD/Index Name]
N6-[2-(2-Methoxyphenyl)ethyl]-7H-purin-2,6-diamin [German] [ACD/IUPAC Name]
N6-[2-(2-Methoxyphenyl)ethyl]-7H-purine-2,6-diamine [ACD/IUPAC Name]
N6-[2-(2-Méthoxyphényl)éthyl]-7H-purine-2,6-diamine [French] [ACD/IUPAC Name]
6-N-[2-(2-methoxyphenyl)ethyl]-7H-purine-2,6-diamine
929858-79-7 [RN]
N6-[2-(2-methoxyphenyl)ethyl]-9H-purine-2,6-diamine

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 681.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.0±3.0 kJ/mol
    Flash Point: 366.2±34.3 °C
    Index of Refraction: 1.740
    Molar Refractivity: 82.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 2.18
    ACD/BCF (pH 5.5): 23.94
    ACD/KOC (pH 5.5): 294.55
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 38.53
    ACD/KOC (pH 7.4): 473.97
    Polar Surface Area: 102 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 77.4±3.0 dyne/cm
    Molar Volume: 204.5±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-011  (Modified Grain method)
    Subcooled liquid VP: 2.66E-009 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):  273.6
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  716.1 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 :   1.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.201E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -13.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3313
   Biowin2 (Non-Linear Model)     :   0.1174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1680  (months      )
   Biowin4 (Primary Survey Model) :   3.2294  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2187
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1941
 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):  3.55E-007 Pa (2.66E-009 mm Hg)
  Log Koa (Koawin est  ): 15.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46 
       Octanol/air (Koa) model:  540 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.8612 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2453
      Log Koc:  3.390 

 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 = 0.871 (BCF = 7.437)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.092E+011  hours   (3.372E+010 days)
    Half-Life from Model Lake : 8.828E+012  hours   (3.678E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       4.4e-006        1.07         1000       
   Water     22.3            1.44e+003    1000       
   Soil      77.6            2.88e+003    1000       
   Sediment  0.0925          1.3e+004     0          
     Persistence Time: 1.93e+003 hr

    Click to predict properties on the Chemicalize site


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