ChemSpider 2D Image | 5-[(6-hydroxy-9H-purin-9-yl)methyl]-5-methyl-3-methylidenedihydrofuran-2(3H)-one | C12H12N4O3

5-[(6-hydroxy-9H-purin-9-yl)methyl]-5-methyl-3-methylidenedihydrofuran-2(3H)-one

  • Molecular FormulaC12H12N4O3
  • Average mass260.249 Da
  • Monoisotopic mass260.090942 Da
  • ChemSpider ID115419

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

5-[(6-hydroxy-9H-purin-9-yl)methyl]-5-methyl-3-methylidenedihydrofuran-2(3H)-one
6H-purin-6-one, 1,9-dihydro-9-[(tetrahydro-2-methyl-4-methylene-5-oxo-2-furanyl)methyl]-
6H-Purin-6-one, 3,9-dihydro-9-[(tetrahydro-2-methyl-4-methylene-5-oxo-2-furanyl)methyl]- [ACD/Index Name]
9-[(2-Methyl-4-methylen-5-oxotetrahydro-2-furanyl)methyl]-3,9-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
9-[(2-Methyl-4-methylene-5-oxotetrahydro-2-furanyl)methyl]-3,9-dihydro-6H-purin-6-one [ACD/IUPAC Name]
9-[(2-Méthyl-4-méthylène-5-oxotétrahydro-2-furanyl)méthyl]-3,9-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
9-[(2-Methyl-4-methylene-5-oxotetrahydrofuran-2-yl)methyl]-1,9-dihydro-6H-purin-6-one
100682-44-8 [RN]
5-(6-Hydroxy-purin-9-ylmethyl)-5-methyl-3-methylene-dihydro-furan-2-one
5'-Methyl-5'(hypoxanth-9-ylmethyl)-2'-oxo- 3'-methylenetetrahydrofuran
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC606495 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 597.6±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 315.2±31.8 °C
Index of Refraction: 1.713
Molar Refractivity: 66.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.90
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.50
ACD/LogD (pH 7.4): -0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.68
Polar Surface Area: 86 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 62.1±7.0 dyne/cm
Molar Volume: 169.9±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) =  -2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.73E-011  (Modified Grain method)
    Subcooled liquid VP: 6.43E-009 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):  1e+006
       log Kow used: -2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.620E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.53  (KowWin est)
  Log Kaw used:  -10.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6139
   Biowin2 (Non-Linear Model)     :   0.8415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5521  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5478  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4561
   Biowin6 (MITI Non-Linear Model):   0.1599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4320
 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):  8.57E-007 Pa (6.43E-009 mm Hg)
  Log Koa (Koawin est  ): 8.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.5 
       Octanol/air (Koa) model:  6.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.0052 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.9863 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.923 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1792
      Log Koc:  3.253 

 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: -2.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.485E+009  hours   (1.452E+008 days)
    Half-Life from Model Lake : 3.802E+010  hours   (1.584E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000774        1.7          1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 969 hr




                    

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