ChemSpider 2D Image | Ethyl [(3-butyl-4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate | C17H22N2O3S2

Ethyl [(3-butyl-4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate

  • Molecular FormulaC17H22N2O3S2
  • Average mass366.498 Da
  • Monoisotopic mass366.107178 Da
  • ChemSpider ID1679479

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

[(3-Butyl-4-oxo-3,5,6,7-tétrahydro-4H-cyclopenta[4,5]thiéno[2,3-d]pyrimidin-2-yl)sulfanyl]acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(3-butyl-3,5,6,7-tetrahydro-4-oxo-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)thio]-, ethyl ester [ACD/Index Name]
Ethyl [(3-butyl-4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate [ACD/IUPAC Name]
Ethyl-[(3-butyl-4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetat [German] [ACD/IUPAC Name]
(5-Butyl-4-oxo-2,3,4,5-tetrahydro-1H-8-thia-5,7-diaza-cyclopenta[a]inden-6-ylsulfanyl)-acetic acid ethyl ester
430472-14-3 [RN]
AC1M3TMX
AGN-PC-0KDWT5
AKOS001651609
ethyl [(3-butyl-4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)thio]acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/14559247 [DBID]
EU-0010011 [DBID]
ZINC02892029 [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: 531.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 275.4±32.9 °C
    Index of Refraction: 1.668
    Molar Refractivity: 98.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 538.35
    ACD/KOC (pH 5.5): 3136.89
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 538.35
    ACD/KOC (pH 7.4): 3136.89
    Polar Surface Area: 113 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 53.3±7.0 dyne/cm
    Molar Volume: 264.5±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-010  (Modified Grain method)
    Subcooled liquid VP: 2.01E-008 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):  0.4936
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.175 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.856E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -11.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1752
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6239  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8854  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2484
   Biowin6 (MITI Non-Linear Model):   0.0725
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2705
 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):  2.68E-006 Pa (2.01E-008 mm Hg)
  Log Koa (Koawin est  ): 16.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12 
       Octanol/air (Koa) model:  1.17E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.9902 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.152E+004
      Log Koc:  4.061 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.587E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.055  days   
  Kb Half-Life at pH 7:      50.545  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.905 (BCF = 804.1)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.575E+010  hours   (1.906E+009 days)
    Half-Life from Model Lake : 4.991E+011  hours   (2.08E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       1.03e-005       5.46         1000       
   Water     9.47            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  10.7            8.1e+003     0          
     Persistence Time: 2.06e+003 hr

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