ChemSpider 2D Image | 3-[Acetyl(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)amino]propyl acetate | C14H19N5O5

3-[Acetyl(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)amino]propyl acetate

  • Molecular FormulaC14H19N5O5
  • Average mass337.331 Da
  • Monoisotopic mass337.138611 Da
  • ChemSpider ID2010861

More details:

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

3-[Acetyl(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)amino]propyl acetate [ACD/IUPAC Name]
3-[Acetyl(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)amino]propyl-acetat [German] [ACD/IUPAC Name]
Acetamide, N-[3-(acetyloxy)propyl]-N-(2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)- [ACD/Index Name]
Acétate de 3-[acétyl(1,3-diméthyl-2,6-dioxo-2,3,6,7-tétrahydro-1H-purin-8-yl)amino]propyle [French] [ACD/IUPAC Name]

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

ZINC03129399 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 545.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 283.9±32.9 °C
Index of Refraction: 1.591
Molar Refractivity: 82.4±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.07
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.22
ACD/KOC (pH 5.5): 40.14
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.10
ACD/KOC (pH 7.4): 36.28
Polar Surface Area: 116 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 244.0±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) =  0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-014  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  183.3
       log Kow used: 0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  930.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.904E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -17.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9713
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5397  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7954  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3288
   Biowin6 (MITI Non-Linear Model):   0.0748
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1997
 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):  2.65E-009 Pa (1.99E-011 mm Hg)
  Log Koa (Koawin est  ): 17.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+003 
       Octanol/air (Koa) model:  8.15E+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 =  46.2207 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.777 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]:
  Total Kb for pH > 8 at 25 deg C :  1.025E-001  L/mol-sec
  Kb Half-Life at pH 8:      78.232  days   
  Kb Half-Life at pH 7:       2.142  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.517E+015  hours   (2.716E+014 days)
    Half-Life from Model Lake :  7.11E+016  hours   (2.962E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       1.91e-007       5.55         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 993 hr

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