ChemSpider 2D Image | 2-[3-(4-Chlorophenyl)-6,6-dimethyl-2,4-dioxo-3,4,5,8-tetrahydro-2H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-1(6H)-yl]acetamide | C19H18ClN3O4S

2-[3-(4-Chlorophenyl)-6,6-dimethyl-2,4-dioxo-3,4,5,8-tetrahydro-2H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-1(6H)-yl]acetamide

  • Molecular FormulaC19H18ClN3O4S
  • Average mass419.882 Da
  • Monoisotopic mass419.070648 Da
  • ChemSpider ID1435644

More details:

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

2-[3-(4-Chlorophenyl)-6,6-dimethyl-2,4-dioxo-3,4,5,8-tetrahydro-2H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-1(6H)-yl]acetamide [ACD/IUPAC Name]
2-[3-(4-Chlorophényl)-6,6-diméthyl-2,4-dioxo-3,4,5,8-tétrahydro-2H-pyrano[4',3':4,5]thiéno[2,3-d]pyrimidin-1(6H)-yl]acétamide [French] [ACD/IUPAC Name]
2-[3-(4-Chlorphenyl)-6,6-dimethyl-2,4-dioxo-3,4,5,8-tetrahydro-2H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-1(6H)-yl]acetamid [German] [ACD/IUPAC Name]
2H-Pyrano[4',3':4,5]thieno[2,3-d]pyrimidine-1(6H)-acetamide, 3-(4-chlorophenyl)-3,4,5,8-tetrahydro-6,6-dimethyl-2,4-dioxo- [ACD/Index Name]
2-[3-(4-chlorophenyl)-6,6-dimethyl-2,4-dioxo-5,8-dihydropyrano[2,3]thieno[2,4-b]pyrimidin-1-yl]acetamide
799791-29-0 [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: 681.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.0±3.0 kJ/mol
    Flash Point: 366.1±34.3 °C
    Index of Refraction: 1.639
    Molar Refractivity: 104.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.69
    ACD/LogD (pH 5.5): 2.31
    ACD/BCF (pH 5.5): 33.39
    ACD/KOC (pH 5.5): 428.80
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 33.39
    ACD/KOC (pH 7.4): 428.80
    Polar Surface Area: 121 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 59.6±3.0 dyne/cm
    Molar Volume: 291.7±3.0 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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-015  (Modified Grain method)
    Subcooled liquid VP: 2.55E-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):  502.6
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8715 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.672E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -13.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0441
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7897  (months      )
   Biowin4 (Primary Survey Model) :   3.1189  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2126
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4804
 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):  3.4E-010 Pa (2.55E-012 mm Hg)
  Log Koa (Koawin est  ): 14.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E+003 
       Octanol/air (Koa) model:  30.8 
   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 =  94.6157 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.357 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   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    :  251.7
      Log Koc:  2.401 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.043E+012  hours   (4.347E+010 days)
    Half-Life from Model Lake : 1.138E+013  hours   (4.742E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00733         0.62         1000       
   Water     46.8            1.44e+003    1000       
   Soil      53.1            2.88e+003    1000       
   Sediment  0.0964          1.3e+004     0          
     Persistence Time: 1.11e+003 hr

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