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Search term: UNKYAXNPCZRKHR (Found by InChIKey (skeleton match))
ChemSpider 2D Image | benzo[b]thiophene-3-carboxylic acid, 2-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]-4,5,6,7-tetrahydro-, ethyl ester | C18H18N2O4S2

benzo[b]thiophene-3-carboxylic acid, 2-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]-4,5,6,7-tetrahydro-, ethyl ester

  • Molecular FormulaC18H18N2O4S2
  • Average mass390.477 Da
  • Monoisotopic mass390.070801 Da
  • ChemSpider ID1003120

More details:

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

benzo[b]thiophene-3-carboxylic acid, 2-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]-4,5,6,7-tetrahydro-, ethyl ester
2-(1,1-Dioxo-1H-1λ*6*-benzo[d]isothiazol-3-ylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
55025-12-2 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
ethyl 2-((1,1-dioxidobenzo[d]isothiazol-3(2H)-ylidene)amino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
ethyl 2-[(1,1-dioxido-1,2-benzothiazol-3-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-[(1,1-dioxobenzo[d]1,2-thiazol-3-yl)amino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
MFCD02329434 [MDL number]

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

MLS000417075 [DBID]
SMR000241976 [DBID]
ZINC00948454 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 609.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.5±3.0 kJ/mol
    Flash Point: 322.4±34.3 °C
    Index of Refraction: 1.722
    Molar Refractivity: 101.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.79
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1227.34
    ACD/KOC (pH 5.5): 5658.22
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1227.34
    ACD/KOC (pH 7.4): 5658.22
    Polar Surface Area: 121 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 62.4±7.0 dyne/cm
    Molar Volume: 255.4±7.0 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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-011  (Modified Grain method)
    Subcooled liquid VP: 4.89E-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):  2.331
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033512 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.450E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -8.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6114
   Biowin2 (Non-Linear Model)     :   0.6880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1918  (months      )
   Biowin4 (Primary Survey Model) :   3.2679  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2527
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1888
 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):  6.52E-007 Pa (4.89E-009 mm Hg)
  Log Koa (Koawin est  ): 12.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.6 
       Octanol/air (Koa) model:  1.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.7854 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.461E+004
      Log Koc:  4.165 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.165 (BCF = 146.2)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.684E+007  hours   (1.952E+006 days)
    Half-Life from Model Lake :  5.11E+008  hours   (2.129E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.0163          1.24         1000       
   Water     11.2            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  1.68            1.3e+004     0          
     Persistence Time: 2.13e+003 hr

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