ChemSpider 2D Image | Ethyl 2-({[2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetoxy]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate | C21H23N5O7S

Ethyl 2-({[2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetoxy]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

  • Molecular FormulaC21H23N5O7S
  • Average mass489.502 Da
  • Monoisotopic mass489.131805 Da
  • ChemSpider ID3599138

More details:

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

2-({2-[2-(1,3-Diméthyl-2,6-dioxo-1,2,3,6-tétrahydro-7H-purin-7-yl)acétoxy]acétyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, 2-[[3-(ethoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thien-2-yl]amino]-2-oxoethyl ester [ACD/Index Name]
Ethyl 2-({[2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetoxy]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-({[2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetoxy]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.714
Molar Refractivity: 121.4±0.5 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 84.96
ACD/KOC (pH 5.5): 836.63
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 84.95
ACD/KOC (pH 7.4): 836.59
Polar Surface Area: 168 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 66.0±7.0 dyne/cm
Molar Volume: 309.3±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  762.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-018  (Modified Grain method)
    Subcooled liquid VP: 3.49E-015 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):  13.88
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5105 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.919E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -20.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1824
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1939  (months      )
   Biowin4 (Primary Survey Model) :   3.6678  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1360
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0079
 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):  4.65E-013 Pa (3.49E-015 mm Hg)
  Log Koa (Koawin est  ): 22.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.45E+006 
       Octanol/air (Koa) model:  4.33E+009 
   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 =  84.1193 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.526 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    :  50.99
      Log Koc:  1.707 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.357E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.974  days   
  Kb Half-Life at pH 7:     149.741  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.905 (BCF = 8.029)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.757E+018  hours   (3.232E+017 days)
    Half-Life from Model Lake : 8.462E+019  hours   (3.526E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       8.4e-007        3.05         1000       
   Water     21.5            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.97e+003 hr

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