ChemSpider 2D Image | 5-Methyl-2-[(4-methylbenzoyl)amino]-3-thiophenecarboxylic acid | C14H13NO3S

5-Methyl-2-[(4-methylbenzoyl)amino]-3-thiophenecarboxylic acid

  • Molecular FormulaC14H13NO3S
  • Average mass275.323 Da
  • Monoisotopic mass275.061615 Da
  • ChemSpider ID664555

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

3-Thiophenecarboxylic acid, 5-methyl-2-[(4-methylbenzoyl)amino]- [ACD/Index Name]
5-Methyl-2-[(4-methylbenzoyl)amino]-3-thiophencarbonsäure [German] [ACD/IUPAC Name]
5-Methyl-2-[(4-methylbenzoyl)amino]-3-thiophenecarboxylic acid [ACD/IUPAC Name]
5-Methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
Acide 5-méthyl-2-[(4-méthylbenzoyl)amino]-3-thiophènecarboxylique [French] [ACD/IUPAC Name]
312940-72-0 [RN]
5-methyl-2-(4-methylbenzamido)thiophene-3-carboxylic acid
5-Methyl-2-(4-methyl-benzoylamino)-thiophene-3-carboxylic acid
5-methyl-2-[(4-methylphenyl)carbonylamino]thiophene-3-carboxylic acid
5-methyl-2-{[(4-methylphenyl)carbonyl]amino}thiophene-3-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06104541 [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: 381.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.4±3.0 kJ/mol
    Flash Point: 184.6±27.9 °C
    Index of Refraction: 1.670
    Molar Refractivity: 75.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 25.47
    ACD/KOC (pH 5.5): 143.95
    ACD/LogD (pH 7.4): 1.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.26
    Polar Surface Area: 95 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 61.2±3.0 dyne/cm
    Molar Volume: 202.9±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.71E-010  (Modified Grain method)
    Subcooled liquid VP: 4.95E-008 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):  17.61
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5153 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.175E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -12.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1128
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4747  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5266  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5207
   Biowin6 (MITI Non-Linear Model):   0.2939
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6869
 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):  6.6E-006 Pa (4.95E-008 mm Hg)
  Log Koa (Koawin est  ): 15.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.455 
       Octanol/air (Koa) model:  1.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9828 E-12 cm3/molecule-sec
      Half-Life =     1.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.289 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.17
      Log Koc:  1.664 

 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: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.96E+010  hours   (2.483E+009 days)
    Half-Life from Model Lake : 6.502E+011  hours   (2.709E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       3.08e-006       28.6         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.841           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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