ChemSpider 2D Image | cacc(inh)-a01 | C18H21NO4S

cacc(inh)-a01

  • Molecular FormulaC18H21NO4S
  • Average mass347.429 Da
  • Monoisotopic mass347.119141 Da
  • ChemSpider ID2172844

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

2-(2-Furoylamino)-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-carbonsäure [German] [ACD/IUPAC Name]
2-(2-Furoylamino)-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid [ACD/IUPAC Name]
407587-33-1 [RN]
6-tert-butyl-2-(furan-2-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
6-tert-butyl-2-(furan-2-carboxaMido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid
Acide 2-(2-furoylamino)-6-(2-méthyl-2-propanyl)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylique [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 6-(1,1-dimethylethyl)-2-[(2-furanylcarbonyl)amino]-4,5,6,7-tetrahydro- [ACD/Index Name]
cacc(inh)-a01
(6S)-6-tert-butyl-2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
[407587-33-1] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
EU-0045144 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Ca2+-Activated Chloride Channels Tocris Bioscience 4877
      Calcium-activated chloride channel (CaCC) inhibitor Tocris Bioscience 4877
      Calcium-activated chloride channel (CaCC) inhibitor (IC50 ~ 10 ?M). Inhibits CaCC currents in human bronchial and intestinal cells. Also inhibits TMEM16A channels (IC50 = 2.1 ?M, in TMEM16A-expressing FRT cells). Tocris Bioscience 4877
      Calcium-activated chloride channel (CaCC) inhibitor (IC50 ~ 10 ?M). Inhibits CaCC currents in human bronchial and intestinal cells. Also inhibits TMEM16A channels (IC50 = 2.1 ?M, in TMEM16A-expressing FRT cells). Tocris Bioscience 4877
      Calcium-activated chloride channel (CaCC) inhibitor (IC50 ~ 10 muM). Inhibits CaCC currents in human bronchial and intestinal cells. Also inhibits TMEM16A channels (IC50 = 2.1 muM, in TMEM16A-expressing FRT cells). Tocris Bioscience 4877
      Chloride Channels Tocris Bioscience 4877
      Ion Channels Tocris Bioscience 4877

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

Density: 1.3±0.1 g/cm3
Boiling Point: 429.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 213.7±28.7 °C
Index of Refraction: 1.619
Molar Refractivity: 93.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.86
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 1213.59
ACD/KOC (pH 5.5): 2920.77
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 25.38
ACD/KOC (pH 7.4): 61.09
Polar Surface Area: 108 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 266.2±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-011  (Modified Grain method)
    Subcooled liquid VP: 6.06E-009 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):  0.5913
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.21 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 :   5.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.402E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -9.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6811
   Biowin2 (Non-Linear Model)     :   0.4222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5297  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7840  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1515
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7248
 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):  8.08E-007 Pa (6.06E-009 mm Hg)
  Log Koa (Koawin est  ): 14.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71 
       Octanol/air (Koa) model:  58.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.5970 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.775 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2308
      Log Koc:  3.363 

 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: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.973E+008  hours   (8.223E+006 days)
    Half-Life from Model Lake : 2.153E+009  hours   (8.97E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.00654         1.09         1000       
   Water     10              900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  12.6            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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