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ChemSpider 2D Image | 3-Benzyl-3,7-dihydro-1H-purine-2,6-dione | C12H10N4O2

3-Benzyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC12H10N4O2
  • Average mass242.233 Da
  • Monoisotopic mass242.080383 Da
  • ChemSpider ID1534138

More details:






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

1H-Purine-2,6-dione, 3,7-dihydro-3-(phenylmethyl)- [ACD/Index Name]
2H-purin-2-one, 3,7-dihydro-6-hydroxy-3-(phenylmethyl)-
3-Benzyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3-Benzyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3-Benzyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
(4S)-4-Ethyloctanoate [ACD/IUPAC Name]
(4S)-4-ethyloctanoate;4-Ethyloctanoic acid
[19844-93-0]
19844-93-0 [RN]
3,7-Dihydro-3-(phenylmethyl)-1H-purine-2,6-dione
More...

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

ChemDiv3_014108 [DBID]
ZINC02436867 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.678
Molar Refractivity: 62.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.23
ACD/KOC (pH 5.5): 113.74
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.23
ACD/KOC (pH 7.4): 113.73
Polar Surface Area: 78 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 74.5±3.0 dyne/cm
Molar Volume: 166.2±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-013  (Modified Grain method)
    Subcooled liquid VP: 9.71E-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):  2968
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  337.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.050E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -11.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7603
   Biowin2 (Non-Linear Model)     :   0.7971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6859  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5031  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0149
   Biowin6 (MITI Non-Linear Model):   0.0204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4743
 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 (9.71E-011 mm Hg)
  Log Koa (Koawin est  ): 12.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  232 
       Octanol/air (Koa) model:  1.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8418 E-12 cm3/molecule-sec
      Half-Life =     0.398 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.782 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    :  19.49
      Log Koc:  1.290 

 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 = 0.151 (BCF = 1.417)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.477E+010  hours   (6.154E+008 days)
    Half-Life from Model Lake : 1.611E+011  hours   (6.713E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0121          9.56         1000       
   Water     39.4            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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