ChemSpider 2D Image | MFCD01180493 | C24H31NO4S

MFCD01180493

  • Molecular FormulaC24H31NO4S
  • Average mass429.572 Da
  • Monoisotopic mass429.197388 Da
  • ChemSpider ID1289513

More details:

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

2-({2-[5-Méthyl-2-(2-méthyl-2-propanyl)phénoxy]acétyl}amino)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 2-[[2-[2-(1,1-dimethylethyl)-5-methylphenoxy]acetyl]amino]-4,5,6,7-tetrahydro-, ethyl ester [ACD/Index Name]
Ethyl 2-({[5-methyl-2-(2-methyl-2-propanyl)phenoxy]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl 2-{[(2-tert-butyl-5-methylphenoxy)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Ethyl-2-({[5-methyl-2-(2-methyl-2-propanyl)phenoxy]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
MFCD01180493
ETHYL 2-([(2-TERT-BUTYL-5-METHYLPHENOXY)ACETYL]AMINO)-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXYLATE
ethyl 2-[2-(2-tert-butyl-5-methylphenoxy)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-{2-[2-(tert-butyl)-5-methylphenoxy]acetylamino}-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate

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

EU-0003516 [DBID]
ZINC01808235 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 635.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 338.3±31.5 °C
Index of Refraction: 1.581
Molar Refractivity: 121.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.64
ACD/LogD (pH 5.5): 6.70
ACD/BCF (pH 5.5): 72719.11
ACD/KOC (pH 5.5): 105086.94
ACD/LogD (pH 7.4): 6.70
ACD/BCF (pH 7.4): 72718.63
ACD/KOC (pH 7.4): 105086.25
Polar Surface Area: 93 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 364.6±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) =  7.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-012  (Modified Grain method)
    Subcooled liquid VP: 4.98E-010 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):  0.0009668
       log Kow used: 7.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014806 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.222E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.40  (KowWin est)
  Log Kaw used:  -10.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0394
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8411  (months      )
   Biowin4 (Primary Survey Model) :   3.3804  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2620
   Biowin6 (MITI Non-Linear Model):   0.0477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1241
 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):  6.64E-008 Pa (4.98E-010 mm Hg)
  Log Koa (Koawin est  ): 17.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.2 
       Octanol/air (Koa) model:  6.37E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.4335 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.927 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.31E+004
      Log Koc:  4.634 

 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 = 4.267 (BCF = 1.85e+004)
       log Kow used: 7.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.12E+008  hours   (2.133E+007 days)
    Half-Life from Model Lake : 5.586E+009  hours   (2.327E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.00803         1.85         1000       
   Water     1.32            1.44e+003    1000       
   Soil      37.1            2.88e+003    1000       
   Sediment  61.5            1.3e+004     0          
     Persistence Time: 5.41e+003 hr

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