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Search term: MF = 'C_{19}H_{20}BrNO_{4}S'
ChemSpider 2D Image | Methyl 2-{[(2-bromo-4-methylphenoxy)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C19H20BrNO4S

Methyl 2-{[(2-bromo-4-methylphenoxy)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

  • Molecular FormulaC19H20BrNO4S
  • Average mass438.335 Da
  • Monoisotopic mass437.029633 Da
  • ChemSpider ID874681

More details:

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

2-{[2-(2-Bromo-4-méthylphénoxy)acétyl]amino}-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-, methyl ester [ACD/Index Name]
Methyl 2-{[(2-bromo-4-methylphenoxy)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Methyl-2-{[(2-brom-4-methylphenoxy)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
2-[2-(2-Bromo-4-methyl-phenoxy)-acetylamino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid methyl ester
431977-18-3 [RN]
AC1LK6I7
AGN-PC-0JZD4H
ARONIS001184
benzo[b]thiophene-3-carboxylic acid, 2-[[(2-bromo-4-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-, methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40863749 [DBID]
EU-0045586 [DBID]
NCGC00099781-01 [DBID]
ZINC00673705 [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: 639.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.4±3.0 kJ/mol
    Flash Point: 340.6±31.5 °C
    Index of Refraction: 1.633
    Molar Refractivity: 106.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.00
    ACD/LogD (pH 5.5): 5.11
    ACD/BCF (pH 5.5): 4502.72
    ACD/KOC (pH 5.5): 14346.66
    ACD/LogD (pH 7.4): 5.11
    ACD/BCF (pH 7.4): 4502.67
    ACD/KOC (pH 7.4): 14346.50
    Polar Surface Area: 93 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 297.6±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) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.52E-012  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  0.01661
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.264E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -10.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1088
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8978  (months      )
   Biowin4 (Primary Survey Model) :   3.3677  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2845
   Biowin6 (MITI Non-Linear Model):   0.0671
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5772
 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-007 Pa (1.27E-009 mm Hg)
  Log Koa (Koawin est  ): 16.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.7 
       Octanol/air (Koa) model:  1.69E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.3304 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.682 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5303
      Log Koc:  3.725 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.832 (BCF = 6791)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.457E+009  hours   (1.857E+008 days)
    Half-Life from Model Lake : 4.863E+010  hours   (2.026E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.62  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.86  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       0.000804        3.36         1000       
   Water     2.7             1.44e+003    1000       
   Soil      52              2.88e+003    1000       
   Sediment  45.3            1.3e+004     0          
     Persistence Time: 5e+003 hr

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