ChemSpider 2D Image | 3-Benzyl-7-isobutyl-1H-purine-2,6(3H,7H)-dione | C16H18N4O2

3-Benzyl-7-isobutyl-1H-purine-2,6(3H,7H)-dione

  • Molecular FormulaC16H18N4O2
  • Average mass298.340 Da
  • Monoisotopic mass298.142975 Da
  • ChemSpider ID2595999

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-7-(2-methylpropyl)-3-(phenylmethyl)- [ACD/Index Name]
3-Benzyl-7-isobutyl-1H-purine-2,6(3H,7H)-dione
3-Benzyl-7-isobutyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3-Benzyl-7-isobutyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3-Benzyl-7-isobutyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
3-Benzyl-7-isobutyl-3,7-dihydro-purine-2,6-dione
736977-50-7 [RN]
3,?7-?dihydro-?7-?(2-?methylpropyl)?-?3-?(phenylmethyl)?-1H-?Purine-?2,?6-?dione
3-benzyl-7-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
MFCD03982626 [MDL number]

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

ZINC03886294 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.656
Molar Refractivity: 84.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.92
ACD/KOC (pH 5.5): 636.01
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.62
ACD/KOC (pH 7.4): 632.64
Polar Surface Area: 67 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 228.5±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-013  (Modified Grain method)
    Subcooled liquid VP: 9.7E-011 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):  31.02
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.581E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -9.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7336
   Biowin2 (Non-Linear Model)     :   0.6391
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5619  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1823
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1753
 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):  1.29E-008 Pa (9.7E-011 mm Hg)
  Log Koa (Koawin est  ): 12.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  232 
       Octanol/air (Koa) model:  2.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.7114 E-12 cm3/molecule-sec
      Half-Life =     0.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.179 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  177.5
      Log Koc:  2.249 

 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 = 1.651 (BCF = 44.74)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.283E+008  hours   (1.368E+007 days)
    Half-Life from Model Lake : 3.582E+009  hours   (1.492E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.141           8.36         1000       
   Water     15.3            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.391           8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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