ChemSpider 2D Image | Methyl {[3-(4-methoxyphenyl)-4-oxo-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetate | C21H22N2O4S2

Methyl {[3-(4-methoxyphenyl)-4-oxo-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetate

  • Molecular FormulaC21H22N2O4S2
  • Average mass430.540 Da
  • Monoisotopic mass430.102112 Da
  • ChemSpider ID895459

More details:

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

{[3-(4-Méthoxyphényl)-4-oxo-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thiéno[2,3-d]pyrimidin-2-yl]sulfanyl}acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[3,5,6,7,8,9-hexahydro-3-(4-methoxyphenyl)-4-oxo-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl]thio]-, methyl ester [ACD/Index Name]
Methyl {[3-(4-methoxyphenyl)-4-oxo-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetate [ACD/IUPAC Name]
Methyl-{[3-(4-methoxyphenyl)-4-oxo-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetat [German] [ACD/IUPAC Name]
[3-(4-Methoxy-phenyl)-4-oxo-3,5,6,7,8,9-hexahydro-4H-10-thia-1,3-diaza-benzo[a]azulen-2-ylsulfanyl]-acetic acid methyl ester
351159-78-9 [RN]
methyl 2-[[3-(4-methoxyphenyl)-4-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[2,3]thieno[2,4-b]pyrimidin-2-yl]sulfanyl]acetate
methyl 2-[3-(4-methoxyphenyl)-4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[2,1-d]pyrimidino[4,5-b]thiophen-2-ylthio]acetate

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

AE-848/15341008 [DBID]
BAS 02287474 [DBID]
ZINC00715967 [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: 630.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.2±3.0 kJ/mol
    Flash Point: 334.9±34.3 °C
    Index of Refraction: 1.680
    Molar Refractivity: 115.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.20
    ACD/LogD (pH 5.5): 3.96
    ACD/BCF (pH 5.5): 604.46
    ACD/KOC (pH 5.5): 3408.05
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 604.46
    ACD/KOC (pH 7.4): 3408.06
    Polar Surface Area: 122 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 54.5±7.0 dyne/cm
    Molar Volume: 306.7±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.47E-013  (Modified Grain method)
    Subcooled liquid VP: 2.38E-010 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):  0.03395
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38136 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.413E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -13.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1682
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1259  (months      )
   Biowin4 (Primary Survey Model) :   3.6010  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1278
   Biowin6 (MITI Non-Linear Model):   0.0211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5004
 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):  3.17E-008 Pa (2.38E-010 mm Hg)
  Log Koa (Koawin est  ): 18.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  94.5 
       Octanol/air (Koa) model:  1.18E+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 =  39.3475 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.262 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    :  1.193E+004
      Log Koc:  4.077 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.680E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.774  days   
  Kb Half-Life at pH 7:      47.740  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.596 (BCF = 3946)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.295E+011  hours   (2.623E+010 days)
    Half-Life from Model Lake : 6.867E+012  hours   (2.861E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       3.73e-005       6.52         1000       
   Water     3.73            1.44e+003    1000       
   Soil      59.1            2.88e+003    1000       
   Sediment  37.1            1.3e+004     0          
     Persistence Time: 4.45e+003 hr

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