ChemSpider 2D Image | MEP | C6H6N4

MEP

  • Molecular FormulaC6H6N4
  • Average mass134.139 Da
  • Monoisotopic mass134.059250 Da
  • ChemSpider ID4449900

More details:

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

1H-purine, 6-methyl-
2004-03-7 [RN]
217-903-2 [EINECS]
6-Methyl purine
6-Methyl-1H-purin [German] [ACD/IUPAC Name]
6-Methyl-1H-purine [ACD/IUPAC Name]
6-Méthyl-1H-purine [French] [ACD/IUPAC Name]
6-Methylpurine
9H-Purine, 6-methyl- [ACD/Index Name]
MEP
More...

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

07.03.2004 [DBID]
2004--03--7 [DBID]
AI3-52214 [DBID]
AIDS026087 [DBID]
AIDS-026087 [DBID]
CCRIS 4693 [DBID]
M6502_SIGMA [DBID]
NSC 407198 [DBID]
ZINC00392676 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 410.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 212.7±16.1 °C
Index of Refraction: 1.696
Molar Refractivity: 37.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.09
ACD/LogD (pH 5.5): -0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.13
ACD/LogD (pH 7.4): -0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.22
Polar Surface Area: 54 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 78.1±3.0 dyne/cm
Molar Volume: 97.8±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) =  -0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.98E-006  (Modified Grain method)
    Subcooled liquid VP: 9.44E-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):  7385
       log Kow used: -0.27 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2e+005 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5265e+005 mg/L
    Wat Sol (Exper. database match) =  200000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.907E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.27  (KowWin est)
  Log Kaw used:  -8.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7384
   Biowin2 (Non-Linear Model)     :   0.8430
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8279  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5857  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3710
   Biowin6 (MITI Non-Linear Model):   0.3102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2735
 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):  0.0126 Pa (9.44E-005 mm Hg)
  Log Koa (Koawin est  ): 7.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000238 
       Octanol/air (Koa) model:  1.47E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00854 
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  0.00118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.1175 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.364 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.35
      Log Koc:  1.287 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.096E+006  hours   (1.29E+005 days)
    Half-Life from Model Lake : 3.378E+007  hours   (1.407E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00512         2.73         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 576 hr

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