ChemSpider 2D Image | N-[3-(4-Chlorophenyl)-8-methyl-4-oxo-4H-chromen-2-yl]-2-thiophenecarboxamide | C21H14ClNO3S

N-[3-(4-Chlorophenyl)-8-methyl-4-oxo-4H-chromen-2-yl]-2-thiophenecarboxamide

  • Molecular FormulaC21H14ClNO3S
  • Average mass395.859 Da
  • Monoisotopic mass395.038300 Da
  • ChemSpider ID6020004

More details:

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

2-Thiophenecarboxamide, N-[3-(4-chlorophenyl)-8-methyl-4-oxo-4H-1-benzopyran-2-yl]- [ACD/Index Name]
N-[3-(4-Chlorophenyl)-8-methyl-4-oxo-4H-chromen-2-yl]-2-thiophenecarboxamide [ACD/IUPAC Name]
N-[3-(4-Chlorophényl)-8-méthyl-4-oxo-4H-chromén-2-yl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-[3-(4-Chlorphenyl)-8-methyl-4-oxo-4H-chromen-2-yl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
883959-97-5 [RN]
N-[3-(4-chlorophenyl)-8-methyl-4-oxo-4H-chromen-2-yl]thiophene-2-carboxamide
N-[3-(4-chlorophenyl)-8-methyl-4-oxochromen-2-yl]-2-thienylcarboxamide
N-[3-(4-chlorophenyl)-8-methyl-4-oxochromen-2-yl]thiophene-2-carboxamide
Thiophene-2-carboxylic acid [3-(4-chloro-phenyl)-8-methyl-4-oxo-4H-chromen-2-yl]-amide

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

ZINC05482772 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 604.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.9±3.0 kJ/mol
    Flash Point: 319.4±31.5 °C
    Index of Refraction: 1.696
    Molar Refractivity: 105.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 4.29
    ACD/BCF (pH 5.5): 1066.18
    ACD/KOC (pH 5.5): 5115.90
    ACD/LogD (pH 7.4): 4.29
    ACD/BCF (pH 7.4): 1066.18
    ACD/KOC (pH 7.4): 5115.87
    Polar Surface Area: 84 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 66.0±5.0 dyne/cm
    Molar Volume: 273.6±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-013  (Modified Grain method)
    Subcooled liquid VP: 1.62E-010 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):  0.1933
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11783 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.428E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -11.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7802
   Biowin2 (Non-Linear Model)     :   0.6072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9081  (months      )
   Biowin4 (Primary Survey Model) :   3.3031  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1039
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6740
 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):  2.16E-008 Pa (1.62E-010 mm Hg)
  Log Koa (Koawin est  ): 16.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  139 
       Octanol/air (Koa) model:  1.21E+004 
   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 =  62.7434 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.046 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 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    :  1.336E+004
      Log Koc:  4.126 

 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 = 2.270 (BCF = 186.1)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.635E+010  hours   (1.098E+009 days)
    Half-Life from Model Lake : 2.875E+011  hours   (1.198E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.00157         1.6          1000       
   Water     6.48            1.44e+003    1000       
   Soil      75.8            2.88e+003    1000       
   Sediment  17.7            1.3e+004     0          
     Persistence Time: 3.35e+003 hr

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