ChemSpider 2D Image | 2-{[10,10-Dimethyl-5-(propylsulfanyl)-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}-1-phenylethanone | C23H24N4O2S3

2-{[10,10-Dimethyl-5-(propylsulfanyl)-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}-1-phenylethanone

  • Molecular FormulaC23H24N4O2S3
  • Average mass484.657 Da
  • Monoisotopic mass484.106140 Da
  • ChemSpider ID1458256

More details:

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

2-{[10,10-Dimethyl-5-(propylsulfanyl)-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}-1-phenylethanon [German] [ACD/IUPAC Name]
2-{[10,10-Dimethyl-5-(propylsulfanyl)-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}-1-phenylethanone [ACD/IUPAC Name]
2-{[10,10-Diméthyl-5-(propylsulfanyl)-10,11-dihydro-8H-pyrano[4',3':4,5]thiéno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}-1-phényléthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[[10,11-dihydro-10,10-dimethyl-5-(propylthio)-8H-pyrano[4',3':4,5]thieno[3,2-e]-1,2,4-triazolo[4,3-c]pyrimidin-3-yl]thio]-1-phenyl- [ACD/Index Name]
2-((10,10-dimethyl-5-(propylthio)-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thio)-1-phenylethanone
840485-38-3 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.736
    Molar Refractivity: 134.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.71
    ACD/LogD (pH 5.5): 5.98
    ACD/BCF (pH 5.5): 20678.63
    ACD/KOC (pH 5.5): 42720.54
    ACD/LogD (pH 7.4): 5.98
    ACD/BCF (pH 7.4): 20678.63
    ACD/KOC (pH 7.4): 42720.54
    Polar Surface Area: 148 Å2
    Polarizability: 53.3±0.5 10-24cm3
    Surface Tension: 58.8±7.0 dyne/cm
    Molar Volume: 334.9±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-014  (Modified Grain method)
    Subcooled liquid VP: 8.91E-012 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):  0.0004252
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7913 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.310E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -15.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1751
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8320  (months      )
   Biowin4 (Primary Survey Model) :   2.8995  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4637
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6961
 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):  1.19E-009 Pa (8.91E-012 mm Hg)
  Log Koa (Koawin est  ): 21.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E+003 
       Octanol/air (Koa) model:  4.45E+008 
   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 = 117.3369 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.094 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    :  2.342E+005
      Log Koc:  5.370 

 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 = 3.162 (BCF = 1451)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.408E+013  hours   (3.087E+012 days)
    Half-Life from Model Lake : 8.081E+014  hours   (3.367E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  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       8.53e-006       2.19         1000       
   Water     2.15            1.44e+003    1000       
   Soil      48.7            2.88e+003    1000       
   Sediment  49.1            1.3e+004     0          
     Persistence Time: 5.4e+003 hr

    Click to predict properties on the Chemicalize site


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