ChemSpider 2D Image | 2-(2-Furoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid | C15H15NO4S

2-(2-Furoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

  • Molecular FormulaC15H15NO4S
  • Average mass305.349 Da
  • Monoisotopic mass305.072174 Da
  • ChemSpider ID3550117

More details:






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

2-(2-Furoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-carbonsäure [German] [ACD/IUPAC Name]
2-(2-Furoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid [ACD/IUPAC Name]
Acide 2-(2-furoylamino)-6-méthyl-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylique [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 2-[(2-furanylcarbonyl)amino]-4,5,6,7-tetrahydro-6-methyl- [ACD/Index Name]
2-(2-furylcarbonylamino)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid
2-[(Furan-2-carbonyl)-amino]-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid
MFCD02324438

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 402.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 197.4±28.7 °C
Index of Refraction: 1.647
Molar Refractivity: 79.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 148.37
ACD/KOC (pH 5.5): 648.89
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 3.10
ACD/KOC (pH 7.4): 13.57
Polar Surface Area: 108 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 59.9±3.0 dyne/cm
Molar Volume: 219.9±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-010  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  15.33
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1198.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.054E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -10.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8850
   Biowin2 (Non-Linear Model)     :   0.8815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8348  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9982  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2082
   Biowin6 (MITI Non-Linear Model):   0.0353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2315
 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):  3.15E-006 Pa (2.36E-008 mm Hg)
  Log Koa (Koawin est  ): 13.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  5.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.5874 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.780 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  523.7
      Log Koc:  2.719 

 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: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.335E+008  hours   (1.806E+007 days)
    Half-Life from Model Lake : 4.729E+009  hours   (1.971E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.00217         1.09         1000       
   Water     16.5            360          1000       
   Soil      83              720          1000       
   Sediment  0.551           3.24e+003    0          
     Persistence Time: 772 hr




                    

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