ChemSpider 2D Image | N-(3-Chlorophenyl)-2-oxo-N-(2-thienylmethyl)-2H-chromene-3-carboxamide | C21H14ClNO3S

N-(3-Chlorophenyl)-2-oxo-N-(2-thienylmethyl)-2H-chromene-3-carboxamide

  • Molecular FormulaC21H14ClNO3S
  • Average mass395.859 Da
  • Monoisotopic mass395.038300 Da
  • ChemSpider ID20318033

More details:

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

2H-1-Benzopyran-3-carboxamide, N-(3-chlorophenyl)-2-oxo-N-(2-thienylmethyl)- [ACD/Index Name]
N-(3-Chlorophenyl)-2-oxo-N-(2-thienylmethyl)-2H-chromene-3-carboxamide [ACD/IUPAC Name]
N-(3-Chlorophényl)-2-oxo-N-(2-thiénylméthyl)-2H-chromène-3-carboxamide [French] [ACD/IUPAC Name]
N-(3-Chlorphenyl)-2-oxo-N-(2-thienylmethyl)-2H-chromen-3-carboxamid [German] [ACD/IUPAC Name]
N-(3-chlorophenyl)-2-oxo-N-(thiophen-2-ylmethyl)-2H-chromene-3-carboxamide
N-(3-chlorophenyl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide
N-(3-chlorophenyl)-2-oxo-N-[(thiophen-2-yl)methyl]-2H-chromene-3-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: 590.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 310.9±30.1 °C
Index of Refraction: 1.700
Molar Refractivity: 106.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1627.78
ACD/KOC (pH 5.5): 6925.62
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1627.78
ACD/KOC (pH 7.4): 6925.62
Polar Surface Area: 75 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 66.4±3.0 dyne/cm
Molar Volume: 274.3±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-012  (Modified Grain method)
    Subcooled liquid VP: 4.77E-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):  1.722
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.989E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -11.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7610
   Biowin2 (Non-Linear Model)     :   0.8950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2038  (months      )
   Biowin4 (Primary Survey Model) :   3.5457  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0519
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0928
 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):  6.36E-008 Pa (4.77E-010 mm Hg)
  Log Koa (Koawin est  ): 14.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.2 
       Octanol/air (Koa) model:  170 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.7804 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.631 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    :  3.759E+004
      Log Koc:  4.575 

 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 = 2.253 (BCF = 179.3)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.774E+009  hours   (1.989E+008 days)
    Half-Life from Model Lake : 5.208E+010  hours   (2.17E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       0.00337         3.75         1000       
   Water     8.86            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  1.79            1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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