Found 375 results

Search term: MF = 'C_{20}H_{16}N_{2}OS_{2}'
ChemSpider 2D Image | 2-[(5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-(2-naphthyl)ethanone | C20H16N2OS2

2-[(5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-(2-naphthyl)ethanone

  • Molecular FormulaC20H16N2OS2
  • Average mass364.484 Da
  • Monoisotopic mass364.070404 Da
  • ChemSpider ID1597507

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2-[(5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-(2-naphthyl)ethanon [German] [ACD/IUPAC Name]
2-[(5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-(2-naphthyl)ethanone [ACD/IUPAC Name]
2-[(5,6-Diméthylthiéno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-(2-naphtyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)thio]-1-(2-naphthalenyl)- [ACD/Index Name]
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-naphthalen-2-ylethanone
2-(5,6-dimethylthiopheno[3,2-e]pyrimidin-4-ylthio)-1-(2-naphthyl)ethan-1-one
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-(naphthalen-2-yl)ethanone
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)thio]-1-(2-naphthyl)ethanone
496026-01-8 [RN]
AC1M1WVG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/40923355 [DBID]
ZINC02679442 [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: 586.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.6±3.0 kJ/mol
    Flash Point: 308.5±30.1 °C
    Index of Refraction: 1.728
    Molar Refractivity: 107.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.67
    ACD/LogD (pH 5.5): 5.16
    ACD/BCF (pH 5.5): 4901.81
    ACD/KOC (pH 5.5): 15245.57
    ACD/LogD (pH 7.4): 5.16
    ACD/BCF (pH 7.4): 4902.04
    ACD/KOC (pH 7.4): 15246.29
    Polar Surface Area: 96 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 70.3±5.0 dyne/cm
    Molar Volume: 268.5±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-011  (Modified Grain method)
    Subcooled liquid VP: 4.37E-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):  0.0172
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.712 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.253E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -9.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6902
   Biowin2 (Non-Linear Model)     :   0.1876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2215  (months      )
   Biowin4 (Primary Survey Model) :   3.1626  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0564
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0368
 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):  5.83E-007 Pa (4.37E-009 mm Hg)
  Log Koa (Koawin est  ): 15.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.15 
       Octanol/air (Koa) model:  272 
   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 = 205.7359 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 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    :  7.261E+004
      Log Koc:  4.861 

 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 = 2.390 (BCF = 245.4)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.021E+008  hours   (1.675E+007 days)
    Half-Life from Model Lake : 4.386E+009  hours   (1.828E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       0.00281         1.25         1000       
   Water     6.03            1.44e+003    1000       
   Soil      71.1            2.88e+003    1000       
   Sediment  22.9            1.3e+004     0          
     Persistence Time: 3.41e+003 hr

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