ChemSpider 2D Image | N-[6-Chloro-3-(4-methylphenyl)-4-oxo-4H-chromen-2-yl]-2-thiophenecarboxamide | C21H14ClNO3S

N-[6-Chloro-3-(4-methylphenyl)-4-oxo-4H-chromen-2-yl]-2-thiophenecarboxamide

  • Molecular FormulaC21H14ClNO3S
  • Average mass395.859 Da
  • Monoisotopic mass395.038300 Da
  • ChemSpider ID4083649

More details:

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

2-Thiophenecarboxamide, N-[6-chloro-3-(4-methylphenyl)-4-oxo-4H-1-benzopyran-2-yl]- [ACD/Index Name]
N-[6-Chlor-3-(4-methylphenyl)-4-oxo-4H-chromen-2-yl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-[6-Chloro-3-(4-methylphenyl)-4-oxo-4H-chromen-2-yl]-2-thiophenecarboxamide [ACD/IUPAC Name]
N-[6-Chloro-3-(4-méthylphényl)-4-oxo-4H-chromén-2-yl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
903206-97-3 [RN]
N-[6-chloro-3-(4-methylphenyl)-4-oxo-4H-chromen-2-yl]thiophene-2-carboxamide
N-[6-chloro-3-(4-methylphenyl)-4-oxochromen-2-yl]thiophene-2-carboxamide

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

ZINC05351074 [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: 608.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 321.6±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: 3.73
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1198.56
    ACD/KOC (pH 5.5): 5562.92
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1198.55
    ACD/KOC (pH 7.4): 5562.88
    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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.05E-013  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  0.5821
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.203E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -11.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3720
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9910  (months      )
   Biowin4 (Primary Survey Model) :   3.2809  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1011
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6559
 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):  3.04E-008 Pa (2.28E-010 mm Hg)
  Log Koa (Koawin est  ): 15.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  98.7 
       Octanol/air (Koa) model:  1.03E+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 =  98.8531 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.298 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.390830 E-17 cm3/molecule-sec
      Half-Life =     0.479 Days (at 7E11 mol/cm3)
      Half-Life =     11.504 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    :  3131
      Log Koc:  3.496 

 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 = 2.678 (BCF = 476.6)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.146E+009  hours   (3.394E+008 days)
    Half-Life from Model Lake : 8.887E+010  hours   (3.703E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.00388         2.12         1000       
   Water     8.21            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  6.27            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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