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ChemSpider 2D Image | N-(4-Isopropylphenyl)-2,3-dimethyl-4H-thieno[3,2-c]thiopyran-6-carboxamide | C19H21NOS2


  • Molecular FormulaC19H21NOS2
  • Average mass343.506 Da
  • Monoisotopic mass343.106445 Da
  • ChemSpider ID20366207

More details:

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

4H-Thieno[3,2-c]thiopyran-6-carboxamide, 2,3-dimethyl-N-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
N-(4-Isopropylphenyl)-2,3-dimethyl-4H-thieno[3,2-c]thiopyran-6-carboxamid [German] [ACD/IUPAC Name]
N-(4-Isopropylphenyl)-2,3-dimethyl-4H-thieno[3,2-c]thiopyran-6-carboxamide [ACD/IUPAC Name]
N-(4-Isopropylphényl)-2,3-diméthyl-4H-thiéno[3,2-c]thiopyrane-6-carboxamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 556.9±50.0 °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: 290.6±30.1 °C
Index of Refraction: 1.657
Molar Refractivity: 102.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.68
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 10792.99
ACD/KOC (pH 5.5): 26823.09
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 10793.22
ACD/KOC (pH 7.4): 26823.68
Polar Surface Area: 83 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 277.7±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) =  5.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-010  (Modified Grain method)
    Subcooled liquid VP: 1.63E-008 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):  0.06905
       log Kow used: 5.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12788 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.622E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.85  (KowWin est)
  Log Kaw used:  -9.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9582
   Biowin2 (Non-Linear Model)     :   0.9278
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1613  (months      )
   Biowin4 (Primary Survey Model) :   3.3520  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1258
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1784
 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):  2.17E-006 Pa (1.63E-008 mm Hg)
  Log Koa (Koawin est  ): 15.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38 
       Octanol/air (Koa) model:  1.73E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.2129 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.001 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.224E+004
      Log Koc:  4.859 

 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 = 3.801 (BCF = 6325)
       log Kow used: 5.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.411E+008  hours   (1.838E+007 days)
    Half-Life from Model Lake : 4.812E+009  hours   (2.005E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.39  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.63  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       0.000519        1.74         1000       
   Water     2.81            1.44e+003    1000       
   Soil      52.7            2.88e+003    1000       
   Sediment  44.5            1.3e+004     0          
     Persistence Time: 4.92e+003 hr


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