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Search term: MF = 'C_{21}H_{23}N_{3}O_{3}S_{2}'
ChemSpider 2D Image | MFCD02329532 | C21H23N3O3S2

MFCD02329532

  • Molecular FormulaC21H23N3O3S2
  • Average mass429.556 Da
  • Monoisotopic mass429.118073 Da
  • ChemSpider ID851595

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2-[(3-Allyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(3-Allyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide [ACD/IUPAC Name]
2-[(3-Allyl-5,6-diméthyl-4-oxo-3,4-dihydrothiéno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-éthoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-[(3-allyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)thio]-N-(4-ethoxyphenyl)acetamide
Acetamide, 2-[[3,4-dihydro-5,6-dimethyl-4-oxo-3-(2-propen-1-yl)thieno[2,3-d]pyrimidin-2-yl]thio]-N-(4-ethoxyphenyl)- [ACD/Index Name]
MFCD02329532
2-(5,6-dimethyl-4-oxo-3-prop-2-enyl(3-hydrothiopheno[2,3-d]pyrimidin-2-ylthio))-N-(4-ethoxyphenyl)acetamide
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide
2-{[5,6-dimethyl-4-oxo-3-(prop-2-en-1-yl)-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-(4-ethoxyphenyl)acetamide
2-{[5,6-dimethyl-4-oxo-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-(4-ethoxyphenyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15335289 [DBID]
BAS 04913316 [DBID]
CDS1_001827 [DBID]
ChemDiv1_008227 [DBID]
DivK1c_002867 [DBID]
ZINC00628431 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.641
    Molar Refractivity: 119.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 259.80
    ACD/KOC (pH 5.5): 1862.06
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 259.81
    ACD/KOC (pH 7.4): 1862.16
    Polar Surface Area: 125 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 48.2±7.0 dyne/cm
    Molar Volume: 331.7±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-014  (Modified Grain method)
    Subcooled liquid VP: 7.77E-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):  1.358
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.411E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -12.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0953
   Biowin2 (Non-Linear Model)     :   0.9894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0834  (months      )
   Biowin4 (Primary Survey Model) :   3.7160  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0836
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8847
 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):  1.04E-009 Pa (7.77E-012 mm Hg)
  Log Koa (Koawin est  ): 16.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9E+003 
       Octanol/air (Koa) model:  2.82E+003 
   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 = 184.8229 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.694 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.689E+004
      Log Koc:  4.567 

 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 = 2.157 (BCF = 143.7)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.113E+011  hours   (4.639E+009 days)
    Half-Life from Model Lake : 1.214E+012  hours   (5.06E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.00806         0.963        1000       
   Water     10.4            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  1.51            1.3e+004     0          
     Persistence Time: 2.35e+003 hr

    Click to predict properties on the Chemicalize site


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