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Search term: MF = 'C_{18}H_{18}N_{2}O_{2}S_{2}'
ChemSpider 2D Image | MFCD02741050 | C18H18N2O2S2

MFCD02741050

  • Molecular FormulaC18H18N2O2S2
  • Average mass358.478 Da
  • Monoisotopic mass358.080963 Da
  • ChemSpider ID1554807

More details:

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

335399-66-1 [RN]
3-Ethyl-5,6-dimethyl-2-[(2-oxo-2-phenylethyl)sulfanyl]thieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
3-Ethyl-5,6-dimethyl-2-[(2-oxo-2-phenylethyl)sulfanyl]thieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
3-Éthyl-5,6-diméthyl-2-[(2-oxo-2-phényléthyl)sulfanyl]thiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
MFCD02741050
Thieno[2,3-d]pyrimidin-4(3H)-one, 3-ethyl-5,6-dimethyl-2-[(2-oxo-2-phenylethyl)thio]- [ACD/Index Name]
3-ET-5,6-DIMETHYL-2-((2-OXO-2-PHENYLETHYL)THIO)THIENO(2,3-D)PYRIMIDIN-4(3H)-ONE
3-ETHYL-5,6-DIMETHYL-2-((2-OXO-2-PHENYLETHYL)THIO)THIENO(2,3-D)PYRIMIDIN-4(3H)-ONE
3-Ethyl-5,6-dimethyl-2-((2-oxo-2-phenylethyl)thio)thieno[2,3-d]pyrimidin-4(3H)-one
3-ethyl-5,6-dimethyl-2-(2-oxo-2-phenylethylthio)-3-hydrothiopheno[2,3-d]pyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02323614 [DBID]
ZINC02584225 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 557.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 290.7±32.9 °C
    Index of Refraction: 1.666
    Molar Refractivity: 101.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 3.64
    ACD/BCF (pH 5.5): 341.38
    ACD/KOC (pH 5.5): 2264.09
    ACD/LogD (pH 7.4): 3.64
    ACD/BCF (pH 7.4): 341.38
    ACD/KOC (pH 7.4): 2264.09
    Polar Surface Area: 103 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 50.0±7.0 dyne/cm
    Molar Volume: 273.3±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88E-011  (Modified Grain method)
    Subcooled liquid VP: 9.77E-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):  7.463
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.035 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.980E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -11.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9220
   Biowin2 (Non-Linear Model)     :   0.8761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3523  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5186  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0312
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5694
 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):  1.3E-006 Pa (9.77E-009 mm Hg)
  Log Koa (Koawin est  ): 14.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3 
       Octanol/air (Koa) model:  97.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.0450 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.897 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.847E+004
      Log Koc:  4.266 

 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 = 1.046 (BCF = 11.11)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.862E+009  hours   (3.276E+008 days)
    Half-Life from Model Lake : 8.577E+010  hours   (3.574E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.00014         1.2          1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.618           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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