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Search term: MF = 'C_{26}H_{18}N_{2}O_{4}S'
ChemSpider 2D Image | N-{[3-Methyl-4-(2-oxo-2H-chromen-3-yl)phenyl]carbamothioyl}-1-benzofuran-2-carboxamide | C26H18N2O4S

N-{[3-Methyl-4-(2-oxo-2H-chromen-3-yl)phenyl]carbamothioyl}-1-benzofuran-2-carboxamide

  • Molecular FormulaC26H18N2O4S
  • Average mass454.497 Da
  • Monoisotopic mass454.098724 Da
  • ChemSpider ID12795035

More details:

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

2-Benzofurancarboxamide, N-[[[3-methyl-4-(2-oxo-2H-1-benzopyran-3-yl)phenyl]amino]thioxomethyl]- [ACD/Index Name]
N-{[3-Methyl-4-(2-oxo-2H-chromen-3-yl)phenyl]carbamothioyl}-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
N-{[3-Methyl-4-(2-oxo-2H-chromen-3-yl)phenyl]carbamothioyl}-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
N-{[3-Méthyl-4-(2-oxo-2H-chromén-3-yl)phényl]carbamothioyl}-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
1-(Benzofuran-2-carbonyl)-3-[3-methyl-4-(2-oxo-2H-chromen-3-yl)-phenyl]-thiourea
3-(1-BENZOFURAN-2-CARBONYL)-1-[3-METHYL-4-(2-OXO-2H-CHROMEN-3-YL)PHENYL]THIOUREA
3-(1-BENZOFURAN-2-CARBONYL)-1-[3-METHYL-4-(2-OXOCHROMEN-3-YL)PHENYL]THIOUREA
N-({[3-methyl-4-(2-oxo-2H-chromen-3-yl)phenyl]amino}carbonothioyl)-1-benzofuran-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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.737
Molar Refractivity: 129.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2706.26
ACD/KOC (pH 5.5): 9935.02
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1482.79
ACD/KOC (pH 7.4): 5443.52
Polar Surface Area: 113 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 71.3±3.0 dyne/cm
Molar Volume: 321.6±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  708.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-017  (Modified Grain method)
    Subcooled liquid VP: 1.01E-013 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):  0.02311
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7042e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.664E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -13.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1803
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1517  (months      )
   Biowin4 (Primary Survey Model) :   3.7633  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1033
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7183
 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):  1.35E-011 Pa (1.01E-013 mm Hg)
  Log Koa (Koawin est  ): 19.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+005 
       Octanol/air (Koa) model:  6.89E+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 = 176.6423 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.727 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 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    :  5.384E+004
      Log Koc:  4.731 

 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 = 3.611 (BCF = 4080)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.597E+012  hours   (1.499E+011 days)
    Half-Life from Model Lake : 3.924E+013  hours   (1.635E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       0.00659         0.623        1000       
   Water     4.47            1.44e+003    1000       
   Soil      49.4            2.88e+003    1000       
   Sediment  46.1            1.3e+004     0          
     Persistence Time: 3.42e+003 hr

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