ChemSpider 2D Image | 1,7,7-Trimethyl-3-(methylsulfanyl)-1,6,7,9-tetrahydro-5H-pyrano[4',3':4,5]thieno[2,3-d][1,2,4]triazolo[4,3-a]pyrimidin-5-one | C14H16N4O2S2

1,7,7-Trimethyl-3-(methylsulfanyl)-1,6,7,9-tetrahydro-5H-pyrano[4',3':4,5]thieno[2,3-d][1,2,4]triazolo[4,3-a]pyrimidin-5-one

  • Molecular FormulaC14H16N4O2S2
  • Average mass336.432 Da
  • Monoisotopic mass336.071472 Da
  • ChemSpider ID721795

More details:

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

1,7,7-Trimethyl-3-(methylsulfanyl)-1,6,7,9-tetrahydro-5H-pyrano[4',3':4,5]thieno[2,3-d][1,2,4]triazolo[4,3-a]pyrimidin-5-on [German] [ACD/IUPAC Name]
1,7,7-Trimethyl-3-(methylsulfanyl)-1,6,7,9-tetrahydro-5H-pyrano[4',3':4,5]thieno[2,3-d][1,2,4]triazolo[4,3-a]pyrimidin-5-one [ACD/IUPAC Name]
1,7,7-Triméthyl-3-(méthylsulfanyl)-1,6,7,9-tétrahydro-5H-pyrano[4',3':4,5]thiéno[2,3-d][1,2,4]triazolo[4,3-a]pyrimidin-5-one [French] [ACD/IUPAC Name]
5H-Pyrano[4',3':4,5]thieno[2,3-d]-1,2,4-triazolo[4,3-a]pyrimidin-5-one, 1,6,7,9-tetrahydro-1,7,7-trimethyl-3-(methylthio)- [ACD/Index Name]
1,7,7-trimethyl-3-(methylthio)-1,6,7,9-tetrahydro-5H-pyrano[4',3':4,5]thieno[2,3-d][1,2,4]triazolo[4,3-a]pyrimidin-5-one
1,7,7-trimethyl-3-(methylthio)-6,7-dihydro-1H-pyrano[4',3':4,5]thieno[2,3-d][1,2,4]triazolo[4,3-a]pyrimidin-5(9H)-one
382641-62-5 [RN]

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

BAS 00288913 [DBID]
ZINC00346277 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 512.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 263.8±32.9 °C
    Index of Refraction: 1.787
    Molar Refractivity: 88.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.18
    ACD/LogD (pH 5.5): 1.80
    ACD/BCF (pH 5.5): 13.79
    ACD/KOC (pH 5.5): 227.63
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 13.79
    ACD/KOC (pH 7.4): 227.63
    Polar Surface Area: 111 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 63.6±7.0 dyne/cm
    Molar Volume: 209.6±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-010  (Modified Grain method)
    Subcooled liquid VP: 5.17E-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):  279.8
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26219 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.508E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -15.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3209
   Biowin2 (Non-Linear Model)     :   0.0253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1059  (months      )
   Biowin4 (Primary Survey Model) :   3.3361  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2028
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7707
 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):  6.89E-006 Pa (5.17E-008 mm Hg)
  Log Koa (Koawin est  ): 17.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.435 
       Octanol/air (Koa) model:  2.73E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.4999 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1575
      Log Koc:  3.197 

 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 = 0.586 (BCF = 3.859)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.043E+014  hours   (4.344E+012 days)
    Half-Life from Model Lake : 1.137E+015  hours   (4.739E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       2.14e-009       7.03         1000       
   Water     30.7            1.44e+003    1000       
   Soil      69.2            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.61e+003 hr

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