ChemSpider 2D Image | Methyl 3-{[6,6-dimethyl-2-(methylsulfanyl)-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl]sulfanyl}propanoate | C16H20N2O3S3

Methyl 3-{[6,6-dimethyl-2-(methylsulfanyl)-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl]sulfanyl}propanoate

  • Molecular FormulaC16H20N2O3S3
  • Average mass384.537 Da
  • Monoisotopic mass384.063599 Da
  • ChemSpider ID1055643

More details:

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

3-{[6,6-Diméthyl-2-(méthylsulfanyl)-5,8-dihydro-6H-pyrano[4',3':4,5]thiéno[2,3-d]pyrimidin-4-yl]sulfanyl}propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-{[6,6-dimethyl-2-(methylsulfanyl)-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl]sulfanyl}propanoate [ACD/IUPAC Name]
Methyl-3-{[6,6-dimethyl-2-(methylsulfanyl)-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl]sulfanyl}propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 3-[[5,8-dihydro-6,6-dimethyl-2-(methylthio)-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl]thio]-, methyl ester [ACD/Index Name]
713113-17-8 [RN]
methyl 3-((6,6-dimethyl-2-(methylthio)-6,8-dihydro-5H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)thio)propanoate
methyl 3-[(6,6-dimethyl-2-methylsulfanyl-5,8-dihydropyrano[2,3]thieno[2,4-b]pyrimidin-4-yl)sulfanyl]propanoate
methyl 3-{[6,6-dimethyl-2-(methylthio)-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl]thio}propanoate

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

ZINC01068204 [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: 576.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 302.4±32.9 °C
    Index of Refraction: 1.646
    Molar Refractivity: 101.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1256.22
    ACD/KOC (pH 5.5): 5753.16
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1256.24
    ACD/KOC (pH 7.4): 5753.28
    Polar Surface Area: 140 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 65.0±5.0 dyne/cm
    Molar Volume: 280.8±5.0 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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-010  (Modified Grain method)
    Subcooled liquid VP: 3.81E-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):  0.8886
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.669 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.357E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -9.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2620
   Biowin2 (Non-Linear Model)     :   0.0498
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1940  (months      )
   Biowin4 (Primary Survey Model) :   3.2902  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0299
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0210
 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):  5.08E-006 Pa (3.81E-008 mm Hg)
  Log Koa (Koawin est  ): 13.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.591 
       Octanol/air (Koa) model:  15.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.5137 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1456
      Log Koc:  3.163 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.080E-001  L/mol-sec
  Kb Half-Life at pH 8:      74.282  days   
  Kb Half-Life at pH 7:       2.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.576 (BCF = 376.3)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.647E+008  hours   (6.863E+006 days)
    Half-Life from Model Lake : 1.797E+009  hours   (7.487E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.00102         1.16         1000       
   Water     8.29            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  4.55            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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