ChemSpider 2D Image | 8-Ethyl-7H-purine | C7H8N4

8-Ethyl-7H-purine

  • Molecular FormulaC7H8N4
  • Average mass148.165 Da
  • Monoisotopic mass148.074890 Da
  • ChemSpider ID210762

More details:

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

6625-65-6 [RN]
74503-72-3 [RN]
7H-Purine, 8-ethyl- [ACD/Index Name]
8-Ethyl-7H-purin [German] [ACD/IUPAC Name]
8-Ethyl-7H-purine [ACD/IUPAC Name]
8-Éthyl-7H-purine [French] [ACD/IUPAC Name]
8-Ethyl-9H-purine
1H-Purine, 8-ethyl-
1H-Purine, 8-ethyl- (9CI)
8-ethyl-1H-purine
More...

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

NSC48391 [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: 375.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 187.3±13.3 °C
Index of Refraction: 1.663
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.46
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.02
ACD/LogD (pH 7.4): 0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.09
Polar Surface Area: 54 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 69.1±3.0 dyne/cm
Molar Volume: 114.4±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) =  0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-006  (Modified Grain method)
    Subcooled liquid VP: 4.99E-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):  2455
       log Kow used: 0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7727e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.343E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.22  (KowWin est)
  Log Kaw used:  -7.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7317
   Biowin2 (Non-Linear Model)     :   0.8148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7969  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5654  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2325
   Biowin6 (MITI Non-Linear Model):   0.1657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4439
 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):  0.00665 Pa (4.99E-005 mm Hg)
  Log Koa (Koawin est  ): 8.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000451 
       Octanol/air (Koa) model:  3.43E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.016 
       Mackay model           :  0.0348 
       Octanol/air (Koa) model:  0.00273 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.5558 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.417 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0254 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.63
      Log Koc:  1.564 

 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: 0.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.449E+006  hours   (1.02E+005 days)
    Half-Life from Model Lake : 2.672E+007  hours   (1.113E+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       0.00679         2.83         1000       
   Water     38.3            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 578 hr

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