ChemSpider 2D Image | Methyl {[2-(ethylsulfanyl)-7,7-dimethyl-6,9-dihydro-7H-pyrano[3',4':4,5]thieno[3,2-d]pyrimidin-4-yl]sulfanyl}acetate | C16H20N2O3S3

Methyl {[2-(ethylsulfanyl)-7,7-dimethyl-6,9-dihydro-7H-pyrano[3',4':4,5]thieno[3,2-d]pyrimidin-4-yl]sulfanyl}acetate

  • Molecular FormulaC16H20N2O3S3
  • Average mass384.537 Da
  • Monoisotopic mass384.063599 Da
  • ChemSpider ID6376964

More details:

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

{[2-(Éthylsulfanyl)-7,7-diméthyl-6,9-dihydro-7H-pyrano[3',4':4,5]thiéno[3,2-d]pyrimidin-4-yl]sulfanyl}acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[2-(ethylthio)-6,9-dihydro-7,7-dimethyl-7H-pyrano[3',4':4,5]thieno[3,2-d]pyrimidin-4-yl]thio]-, methyl ester [ACD/Index Name]
Methyl {[2-(ethylsulfanyl)-7,7-dimethyl-6,9-dihydro-7H-pyrano[3',4':4,5]thieno[3,2-d]pyrimidin-4-yl]sulfanyl}acetate [ACD/IUPAC Name]
Methyl-{[2-(ethylsulfanyl)-7,7-dimethyl-6,9-dihydro-7H-pyrano[3',4':4,5]thieno[3,2-d]pyrimidin-4-yl]sulfanyl}acetat [German] [ACD/IUPAC Name]
(3-Ethylsulfanyl-7,7-dimethyl-7,8-dihydro-5H-6-oxa-9-thia-2,4-diaza-fluoren-1-ylsulfanyl)-acetic acid methyl ester
905015-39-6 [RN]
methyl 2-[(2-ethylsulfanyl-7,7-dimethyl-6,9-dihydropyrano[2,3]thieno[2,4-b]pyrimidin-4-yl)sulfanyl]acetate

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

ZINC06764609 [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: 561.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 293.4±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: 1
    ACD/LogP: 5.04
    ACD/LogD (pH 5.5): 4.45
    ACD/BCF (pH 5.5): 1425.15
    ACD/KOC (pH 5.5): 6296.94
    ACD/LogD (pH 7.4): 4.45
    ACD/BCF (pH 7.4): 1425.16
    ACD/KOC (pH 7.4): 6297.01
    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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-009  (Modified Grain method)
    Subcooled liquid VP: 9.94E-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):  2.459
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.97 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.737E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -9.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2074
   Biowin2 (Non-Linear Model)     :   0.0286
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2688  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3587  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1209
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0899
 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):  1.33E-005 Pa (9.94E-008 mm Hg)
  Log Koa (Koawin est  ): 13.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.226 
       Octanol/air (Koa) model:  7.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.891 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.3667 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.948 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  968.3
      Log Koc:  2.986 

 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 = 2.177 (BCF = 150.3)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.603E+008  hours   (1.085E+007 days)
    Half-Life from Model Lake :  2.84E+009  hours   (1.183E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.000404        0.267        1000       
   Water     11.5            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.47            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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