ChemSpider 2D Image | 7H-purine-7-acetamide, N-(2-furanylmethyl)-2,3-dihydro-6-hydroxy-3-methyl-2-oxo- | C13H13N5O4

7H-purine-7-acetamide, N-(2-furanylmethyl)-2,3-dihydro-6-hydroxy-3-methyl-2-oxo-

  • Molecular FormulaC13H13N5O4
  • Average mass303.273 Da
  • Monoisotopic mass303.096741 Da
  • ChemSpider ID2251586

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

7H-Purine-7-acetamide, N-(2-furanylmethyl)-1,2,3,6-tetrahydro-3-methyl-2,6-dioxo- [ACD/Index Name]
7H-purine-7-acetamide, N-(2-furanylmethyl)-2,3-dihydro-6-hydroxy-3-methyl-2-oxo-
N-(2-Furylmethyl)-2-(3-methyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetamid [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-2-(3-methyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-2-(3-méthyl-2,6-dioxo-1,2,3,6-tétrahydro-7H-purin-7-yl)acétamide [French] [ACD/IUPAC Name]
N-(2-Furylmethyl)-2-(6-hydroxy-3-methyl-2-oxo-2,3-dihydro-7H-purin-7-yl)acetamide
833435-72-6 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
N-(furan-2-ylmethyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide
N-(furan-2-ylmethyl)-2-(6-hydroxy-3-methyl-2-oxo-2,3-dihydro-7H-purin-7-yl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02208834 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.730
Molar Refractivity: 75.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.51
ACD/LogD (pH 5.5): -0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.43
ACD/LogD (pH 7.4): -0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.33
Polar Surface Area: 109 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 69.9±7.0 dyne/cm
Molar Volume: 189.6±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) =  0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-015  (Modified Grain method)
    Subcooled liquid VP: 1.27E-012 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):  459.8
       log Kow used: 0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50024 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.241E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.11  (KowWin est)
  Log Kaw used:  -16.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8133
   Biowin2 (Non-Linear Model)     :   0.8011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4748  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0365
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1744
 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):  1.69E-010 Pa (1.27E-012 mm Hg)
  Log Koa (Koawin est  ): 16.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+004 
       Octanol/air (Koa) model:  1.77E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.3912 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.992 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  20.6
      Log Koc:  1.314 

 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: 0.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.328E+015  hours   (9.7E+013 days)
    Half-Life from Model Lake :  2.54E+016  hours   (1.058E+015 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       9.03e-006       1.98         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 984 hr




                    

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