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

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

  • Molecular FormulaC16H20N2O3S3
  • Average mass384.537 Da
  • Monoisotopic mass384.063599 Da
  • ChemSpider ID2512689

More details:

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

{[2-(Isopropylsulfanyl)-6,6-dimethyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl]sulfanyl}acetic acid [ACD/IUPAC Name]
{[2-(Isopropylsulfanyl)-6,6-dimethyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl]sulfanyl}essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[[5,8-dihydro-6,6-dimethyl-2-[(1-methylethyl)thio]-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl]thio]- [ACD/Index Name]
Acide {[2-(isopropylsulfanyl)-6,6-diméthyl-5,8-dihydro-6H-pyrano[4',3':4,5]thiéno[2,3-d]pyrimidin-4-yl]sulfanyl}acétique [French] [ACD/IUPAC Name]
{[6,6-dimethyl-2-(propan-2-ylsulfanyl)-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl]sulfanyl}acetic acid
2-[(6,6-dimethyl-2-propan-2-ylsulfanyl-5,8-dihydropyrano[2,3]thieno[2,4-b]pyrimidin-4-yl)sulfanyl]acetic acid
847377-72-4 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 602.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.3±3.0 kJ/mol
    Flash Point: 318.3±34.3 °C
    Index of Refraction: 1.669
    Molar Refractivity: 101.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.38
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 2.34
    ACD/KOC (pH 5.5): 11.22
    ACD/LogD (pH 7.4): 0.60
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.04
    Polar Surface Area: 151 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 71.1±5.0 dyne/cm
    Molar Volume: 272.7±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-011  (Modified Grain method)
    Subcooled liquid VP: 4.21E-009 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):  1.704
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  183.46 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.373E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -11.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1606
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4184  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4468  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2926
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1559
 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):  5.61E-007 Pa (4.21E-009 mm Hg)
  Log Koa (Koawin est  ): 16.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34 
       Octanol/air (Koa) model:  5.11E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.3689 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  420.8
      Log Koc:  2.624 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.973E+010  hours   (1.655E+009 days)
    Half-Life from Model Lake : 4.334E+011  hours   (1.806E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       6.39e-005       1.11         1000       
   Water     10.3            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  6               8.1e+003     0          
     Persistence Time: 1.96e+003 hr

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