ChemSpider 2D Image | 2-Amino-1-[(2-methyl-4-methylene-5-oxotetrahydro-2-furanyl)methyl]-1,7-dihydro-6H-purin-6-one | C12H13N5O3

2-Amino-1-[(2-methyl-4-methylene-5-oxotetrahydro-2-furanyl)methyl]-1,7-dihydro-6H-purin-6-one

  • Molecular FormulaC12H13N5O3
  • Average mass275.263 Da
  • Monoisotopic mass275.101837 Da
  • ChemSpider ID114420

More details:






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

2-Amino-1-[(2-methyl-4-methylen-5-oxotetrahydro-2-furanyl)methyl]-1,7-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-1-[(2-methyl-4-methylene-5-oxotetrahydro-2-furanyl)methyl]-1,7-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-1-[(2-méthyl-4-méthylène-5-oxotétrahydro-2-furanyl)méthyl]-1,7-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-Purin-6-one, 2-amino-1,7-dihydro-1-[(tetrahydro-2-methyl-4-methylene-5-oxo-2-furanyl)methyl]- [ACD/Index Name]
1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine
105970-04-5 [RN]
1-Mmofg
2-Imino-1-((2-methyl-4-methylene-5-oxotetrahydro-2-furanyl)methyl)-1,2,3,9-tetrahydro-6H-purin-6-one
5'-Methyl-5'-(guanin-1-ylmethyl)-2'-oxo-3'-methylene- tetrahydrofuran
6H-Purin-6-one, 2-amino-1,7-dihydro-1-((tetrahydro-2-methyl-4-methylene-5-oxo-2-furanyl)methyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS130600 [DBID]
AIDS-130600 [DBID]
NSC606496 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 658.6±61.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.9±3.0 kJ/mol
Flash Point: 352.1±33.2 °C
Index of Refraction: 1.758
Molar Refractivity: 68.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -2.19
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.09
ACD/LogD (pH 7.4): -0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.26
Polar Surface Area: 114 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 71.2±7.0 dyne/cm
Molar Volume: 166.7±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) =  -1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-012  (Modified Grain method)
    Subcooled liquid VP: 8.32E-010 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):  1.276e+004
       log Kow used: -1.39 (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
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.79E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.107E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.39  (KowWin est)
  Log Kaw used:  -17.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8169
   Biowin2 (Non-Linear Model)     :   0.9844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4647  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5213
   Biowin6 (MITI Non-Linear Model):   0.3042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3102
 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):  1.11E-007 Pa (8.32E-010 mm Hg)
  Log Koa (Koawin est  ): 16.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27 
       Octanol/air (Koa) model:  2.78E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.6027 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.343 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.18
      Log Koc:  1.772 

 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: -1.39 (estimated)

 Volatilization from Water:
    Henry LC:  8.79E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.105E+016  hours   (4.605E+014 days)
    Half-Life from Model Lake : 1.206E+017  hours   (5.023E+015 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       2.11e-009       2.42         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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