ChemSpider 2D Image | N-[4-Oxo-3-(3,4,5-trimethoxyphenyl)-4H-thiochromen-2-yl]-2-thiophenecarboxamide | C23H19NO5S2

N-[4-Oxo-3-(3,4,5-trimethoxyphenyl)-4H-thiochromen-2-yl]-2-thiophenecarboxamide

  • Molecular FormulaC23H19NO5S2
  • Average mass453.531 Da
  • Monoisotopic mass453.070465 Da
  • ChemSpider ID4087142

More details:

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

2-Thiophenecarboxamide, N-[4-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1-benzothiopyran-2-yl]- [ACD/Index Name]
N-[4-Oxo-3-(3,4,5-trimethoxyphenyl)-4H-thiochromen-2-yl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-[4-Oxo-3-(3,4,5-trimethoxyphenyl)-4H-thiochromen-2-yl]-2-thiophenecarboxamide [ACD/IUPAC Name]
N-[4-Oxo-3-(3,4,5-triméthoxyphényl)-4H-thiochromén-2-yl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
883966-13-0 [RN]
N-[4-oxo-3-(3,4,5-trimethoxyphenyl)-4H-thiochromen-2-yl]thiophene-2-carboxamide
N-[4-oxo-3-(3,4,5-trimethoxyphenyl)benzo[e]thiin-2-yl]-2-thienylcarboxamide
N-[4-oxo-3-(3,4,5-trimethoxyphenyl)thiochromen-2-yl]thiophene-2-carboxamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 650.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.8±3.0 kJ/mol
    Flash Point: 346.9±31.5 °C
    Index of Refraction: 1.682
    Molar Refractivity: 121.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 352.05
    ACD/KOC (pH 5.5): 2314.56
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 352.04
    ACD/KOC (pH 7.4): 2314.45
    Polar Surface Area: 127 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 66.1±5.0 dyne/cm
    Molar Volume: 319.9±5.0 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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.43E-015  (Modified Grain method)
    Subcooled liquid VP: 4.92E-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):  0.1713
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.055397 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.588E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -14.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1443
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9459  (months      )
   Biowin4 (Primary Survey Model) :   3.6080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2681
   Biowin6 (MITI Non-Linear Model):   0.0232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6872
 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):  6.56E-010 Pa (4.92E-012 mm Hg)
  Log Koa (Koawin est  ): 19.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.57E+003 
       Octanol/air (Koa) model:  4.29E+006 
   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 = 231.0888 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.975E+004
      Log Koc:  4.776 

 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 = 1.992 (BCF = 98.16)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.288E+013  hours   (9.533E+011 days)
    Half-Life from Model Lake : 2.496E+014  hours   (1.04E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       8.54e-005       1.02         1000       
   Water     7.48            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  9.09            1.3e+004     0          
     Persistence Time: 3.14e+003 hr

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