ChemSpider 2D Image | N-Methyl-N-phenyl-5H-purin-6-amine | C12H11N5

N-Methyl-N-phenyl-5H-purin-6-amine

  • Molecular FormulaC12H11N5
  • Average mass225.249 Da
  • Monoisotopic mass225.101440 Da
  • ChemSpider ID361161

More details:

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

5H-Purin-6-amine, N-methyl-N-phenyl- [ACD/Index Name]
N-Methyl-N-phenyl-5H-purin-6-amin [German] [ACD/IUPAC Name]
N-Methyl-N-phenyl-5H-purin-6-amine [ACD/IUPAC Name]
N-Méthyl-N-phényl-5H-purin-6-amine [French] [ACD/IUPAC Name]
82760-84-7 [RN]

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

NSC11627 [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: 356.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 169.5±23.2 °C
Index of Refraction: 1.712
Molar Refractivity: 66.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.70
ACD/KOC (pH 5.5): 88.82
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.71
ACD/KOC (pH 7.4): 88.93
Polar Surface Area: 53 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 54.3±7.0 dyne/cm
Molar Volume: 169.0±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-006  (Modified Grain method)
    Subcooled liquid VP: 8.46E-005 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):  6.784
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4401 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.171E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -7.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7684
   Biowin2 (Non-Linear Model)     :   0.8333
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7234  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5276  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1208
   Biowin6 (MITI Non-Linear Model):   0.0231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6159
 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):  0.0113 Pa (8.46E-005 mm Hg)
  Log Koa (Koawin est  ): 12.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000266 
       Octanol/air (Koa) model:  0.392 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00951 
       Mackay model           :  0.0208 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.8796 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.105E+004
      Log Koc:  4.043 

 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 = 2.616 (BCF = 412.7)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.807E+006  hours   (1.17E+005 days)
    Half-Life from Model Lake : 3.063E+007  hours   (1.276E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.00216         1.68         1000       
   Water     10.6            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  5.15            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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