ChemSpider 2D Image | MFCD02329582 | C19H20N2O2S2

MFCD02329582

  • Molecular FormulaC19H20N2O2S2
  • Average mass372.504 Da
  • Monoisotopic mass372.096619 Da
  • ChemSpider ID1306679

More details:

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

3-ALLYL-5,6-DIMETHYL-2-((2-PHENOXYETHYL)THIO)THIENO(2,3-D)PYRIMIDIN-4(3H)-ONE
3-Allyl-5,6-dimethyl-2-[(2-phenoxyethyl)sulfanyl]thieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
3-Allyl-5,6-dimethyl-2-[(2-phenoxyethyl)sulfanyl]thieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
3-Allyl-5,6-diméthyl-2-[(2-phénoxyéthyl)sulfanyl]thiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
MFCD02329582
Thieno[2,3-d]pyrimidin-4(3H)-one, 5,6-dimethyl-2-[(2-phenoxyethyl)thio]-3-(2-propen-1-yl)- [ACD/Index Name]
315691-51-1 [RN]
5,6-dimethyl-2-(2-phenoxyethylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
5,6-dimethyl-2-(2-phenoxyethylthio)-3-prop-2-enyl-3-hydrothiopheno[2,3-d]pyrimidin-4-one
5,6-dimethyl-2-[(2-phenoxyethyl)sulfanyl]-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15335303 [DBID]
EU-0009077 [DBID]
ZINC01895411 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 556.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 290.3±32.9 °C
    Index of Refraction: 1.634
    Molar Refractivity: 106.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.85
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 847.05
    ACD/KOC (pH 5.5): 4339.09
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 847.05
    ACD/KOC (pH 7.4): 4339.09
    Polar Surface Area: 95 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 46.3±7.0 dyne/cm
    Molar Volume: 298.6±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.81E-011  (Modified Grain method)
    Subcooled liquid VP: 9.7E-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):  0.5288
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.90078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.239E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -9.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0404
   Biowin2 (Non-Linear Model)     :   0.9885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2857  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1345
   Biowin6 (MITI Non-Linear Model):   0.0179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1145
 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):  1.29E-006 Pa (9.7E-009 mm Hg)
  Log Koa (Koawin est  ): 14.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32 
       Octanol/air (Koa) model:  39.6 
   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 = 215.9464 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.768749 E-17 cm3/molecule-sec
      Half-Life =     0.131 Days (at 7E11 mol/cm3)
      Half-Life =      3.137 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    :  1.529E+005
      Log Koc:  5.184 

 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 = 2.845 (BCF = 700.2)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.874E+008  hours   (7.808E+006 days)
    Half-Life from Model Lake : 2.044E+009  hours   (8.518E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.00465         0.862        1000       
   Water     10.4            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  9.8             8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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