ChemSpider 2D Image | MFCD00386689 | C19H15NO3S

MFCD00386689

  • Molecular FormulaC19H15NO3S
  • Average mass337.392 Da
  • Monoisotopic mass337.077271 Da
  • ChemSpider ID618435

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

2-(4-methylbenzamido)-4-phenylthiophene-3-carboxylic acid
2-[(4-Methylbenzoyl)amino]-4-phenyl-3-thiophencarbonsäure [German] [ACD/IUPAC Name]
2-[(4-Methylbenzoyl)amino]-4-phenyl-3-thiophenecarboxylic acid [ACD/IUPAC Name]
2-[(4-Methylbenzoyl)amino]-4-phenylthiophene-3-carboxylic acid
3-Thiophenecarboxylic acid, 2-[(4-methylbenzoyl)amino]-4-phenyl- [ACD/Index Name]
Acide 2-[(4-méthylbenzoyl)amino]-4-phényl-3-thiophènecarboxylique [French] [ACD/IUPAC Name]
MFCD00386689
2-(4-Methyl-benzoylamino)-4-phenyl-thiophene-3-carboxylic acid
2-[(4-methylphenyl)carbonylamino]-4-phenylthiophene-3-carboxylic acid
2-{[(4-methylphenyl)carbonyl]amino}-4-phenylthiophene-3-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/34080006 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 426.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 211.8±28.7 °C
    Index of Refraction: 1.683
    Molar Refractivity: 95.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.26
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 60.42
    ACD/KOC (pH 5.5): 225.17
    ACD/LogD (pH 7.4): 1.79
    ACD/BCF (pH 7.4): 2.59
    ACD/KOC (pH 7.4): 9.65
    Polar Surface Area: 95 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 60.8±3.0 dyne/cm
    Molar Volume: 251.9±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-012  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  0.6969
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13198 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.198E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -13.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1567
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4344  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3356
   Biowin6 (MITI Non-Linear Model):   0.0851
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5741
 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):  4.03E-008 Pa (3.02E-010 mm Hg)
  Log Koa (Koawin est  ): 18.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  74.5 
       Octanol/air (Koa) model:  2.72E+005 
   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 =  11.8904 E-12 cm3/molecule-sec
      Half-Life =     0.900 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.795 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1099
      Log Koc:  3.041 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.517E+011  hours   (3.965E+010 days)
    Half-Life from Model Lake : 1.038E+013  hours   (4.326E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       3.67e-005       21.6         1000       
   Water     9.36            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  11.3            8.1e+003     0          
     Persistence Time: 2.07e+003 hr

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