ChemSpider 2D Image | Isopropyl 2-[(5-bromo-2-furoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C17H18BrNO4S

Isopropyl 2-[(5-bromo-2-furoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

  • Molecular FormulaC17H18BrNO4S
  • Average mass412.298 Da
  • Monoisotopic mass411.013977 Da
  • ChemSpider ID2365337

More details:

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

2-[(5-Bromo-2-furoyl)amino]-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate d'isopropyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 2-[[(5-bromo-2-furanyl)carbonyl]amino]-4,5,6,7-tetrahydro-, 1-methylethyl ester [ACD/Index Name]
Isopropyl 2-[(5-bromo-2-furoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Isopropyl-2-[(5-brom-2-furoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
2-[(5-Bromo-furan-2-carbonyl)-amino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid isopropyl ester
329222-20-0 [RN]
methylethyl 2-[(5-bromo-2-furyl)carbonylamino]-4,5,6,7-tetrahydrobenzo[b]thiop hene-3-carboxylate
methylethyl 2-[(5-bromo-2-furyl)carbonylamino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
MFCD01328080
propan-2-yl 2-[(5-bromofuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00542388 [DBID]
ZINC04719189 [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: 467.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.0±3.0 kJ/mol
    Flash Point: 236.8±28.7 °C
    Index of Refraction: 1.623
    Molar Refractivity: 97.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.49
    ACD/LogD (pH 5.5): 5.61
    ACD/BCF (pH 5.5): 10852.77
    ACD/KOC (pH 5.5): 26929.53
    ACD/LogD (pH 7.4): 5.61
    ACD/BCF (pH 7.4): 10852.47
    ACD/KOC (pH 7.4): 26928.79
    Polar Surface Area: 97 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 274.9±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-010  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  0.08597
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4647 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.878E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -9.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9346
   Biowin2 (Non-Linear Model)     :   0.9677
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0883  (months      )
   Biowin4 (Primary Survey Model) :   3.3967  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0173
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5594
 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):  1.69E-006 Pa (1.27E-008 mm Hg)
  Log Koa (Koawin est  ): 15.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77 
       Octanol/air (Koa) model:  367 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.2794 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2673
      Log Koc:  3.427 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.335 (BCF = 2163)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.186E+008  hours   (1.744E+007 days)
    Half-Life from Model Lake : 4.567E+009  hours   (1.903E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.000978        1.29         1000       
   Water     5.24            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  26.7            1.3e+004     0          
     Persistence Time: 3.75e+003 hr

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