ChemSpider 2D Image | N-(2,3-Dihydroxypropyl)-2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-N-methylacetamide | C13H19N5O5

N-(2,3-Dihydroxypropyl)-2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-N-methylacetamide

  • Molecular FormulaC13H19N5O5
  • Average mass325.320 Da
  • Monoisotopic mass325.138611 Da
  • ChemSpider ID2325441

More details:

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

1H-Purine-8-acetamide, N-(2,3-dihydroxypropyl)-2,3,6,7-tetrahydro-N,1,3-trimethyl-2,6-dioxo- [ACD/Index Name]
N-(2,3-Dihydroxypropyl)-2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-N-methylacetamid [German] [ACD/IUPAC Name]
N-(2,3-Dihydroxypropyl)-2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-N-methylacetamide [ACD/IUPAC Name]
N-(2,3-Dihydroxypropyl)-2-(1,3-diméthyl-2,6-dioxo-2,3,6,7-tétrahydro-1H-purin-8-yl)-N-méthylacétamide [French] [ACD/IUPAC Name]
106163-62-6 [RN]
1H-Purine-8-acetamide,N-(2,3-dihydroxypropyl)-2,3,6,9-tetrahydro-N,1,3-trimethyl-2,6-dioxo-
N-(2,3-Dihydroxypropyl)-1,2,3,6-tetrahydro-N,1,3-trimethyl-2,6-dioxopurine-8-acetamide
N-METHYL-N-SS,Y-DIHYDROXYPROPYL THEOPHYLLINYL-8-ACETAMIDE
N-Methyl-N-β,γ-dihydroxypropyl theophyllinyl-8-acetamide
Purine-8-acetamide, N-(2,3-dihydroxypropyl)-1,2,3,6-tetrahydro-N,1,3-trimethyl-2,6-dioxo-

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

BRN 0575875 [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: 708.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.7±3.0 kJ/mol
Flash Point: 382.0±35.7 °C
Index of Refraction: 1.622
Molar Refractivity: 78.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -2.94
ACD/LogD (pH 5.5): -1.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.05
ACD/LogD (pH 7.4): -1.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.56
Polar Surface Area: 130 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 76.3±3.0 dyne/cm
Molar Volume: 221.5±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) =  -2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-019  (Modified Grain method)
    Subcooled liquid VP: 3.69E-016 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):  1.001e+005
       log Kow used: -2.78 (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:
       Imides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.937E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.78  (KowWin est)
  Log Kaw used:  -21.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1749
   Biowin2 (Non-Linear Model)     :   0.9800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6711  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7742  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1869
   Biowin6 (MITI Non-Linear Model):   0.0363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0594
 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):  4.92E-014 Pa (3.69E-016 mm Hg)
  Log Koa (Koawin est  ): 19.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.1E+007 
       Octanol/air (Koa) model:  3.13E+006 
   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 =  73.6569 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.743 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    :  10
      Log Koc:  1.000 

 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: -2.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.31E+020  hours   (1.379E+019 days)
    Half-Life from Model Lake : 3.611E+021  hours   (1.505E+020 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       2.26e-007       3.48         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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