ChemSpider 2D Image | Ethyl N-{[(1,3-dimethyl-2,6-dioxo-7-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetyl}glycinate | C16H23N5O5S

Ethyl N-{[(1,3-dimethyl-2,6-dioxo-7-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetyl}glycinate

  • Molecular FormulaC16H23N5O5S
  • Average mass397.449 Da
  • Monoisotopic mass397.141998 Da
  • ChemSpider ID2424131

More details:






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

Ethyl N-{[(1,3-dimethyl-2,6-dioxo-7-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetyl}glycinate [ACD/IUPAC Name]
Ethyl-N-{[(1,3-dimethyl-2,6-dioxo-7-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetyl}glycinat [German] [ACD/IUPAC Name]
Glycine, N-[2-[(2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-7-propyl-1H-purin-8-yl)thio]acetyl]-, ethyl ester [ACD/Index Name]
N-{2-[(1,3-Diméthyl-2,6-dioxo-7-propyl-2,3,6,7-tétrahydro-1H-purin-8-yl)sulfanyl]acétyl}glycinate d'éthyle [French] [ACD/IUPAC Name]

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

ASN 03430751 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.637
Molar Refractivity: 101.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.33
ACD/KOC (pH 5.5): 130.38
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.33
ACD/KOC (pH 7.4): 130.38
Polar Surface Area: 139 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 54.7±7.0 dyne/cm
Molar Volume: 281.5±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  679.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.64E-016  (Modified Grain method)
    Subcooled liquid VP: 5.95E-013 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):  254.3
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1580.8 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 :   3.87E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.160E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -17.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9427
   Biowin2 (Non-Linear Model)     :   0.9843
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4069  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7087  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2488
   Biowin6 (MITI Non-Linear Model):   0.0326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2517
 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):  7.93E-011 Pa (5.95E-013 mm Hg)
  Log Koa (Koawin est  ): 19.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78E+004 
       Octanol/air (Koa) model:  2.96E+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 =  54.3928 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.360 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    :  11.98
      Log Koc:  1.078 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.094E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.307  days   
  Kb Half-Life at pH 7:       1.049  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.289 (BCF = 1.944)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.016E+016  hours   (1.257E+015 days)
    Half-Life from Model Lake :  3.29E+017  hours   (1.371E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.56e-006       4.72         1000       
   Water     36.8            900          1000       
   Soil      63.1            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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