ChemSpider 2D Image | MFCD01847943 | C22H25NO4S

MFCD01847943

  • Molecular FormulaC22H25NO4S
  • Average mass399.503 Da
  • Monoisotopic mass399.150421 Da
  • ChemSpider ID4648996

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{[(2E)-3-(4-Méthoxyphényl)-2-propenoyl]amino}-6-méthyl-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-[[(2E)-3-(4-methoxyphenyl)-1-oxo-2-propen-1-yl]amino]-6-methyl-, ethyl ester [ACD/Index Name]
Ethyl 2-{[(2E)-3-(4-methoxyphenyl)-2-propenoyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl 2-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Ethyl-2-{[(2E)-3-(4-methoxyphenyl)-2-propenoyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
MFCD01847943
ETHYL 2-([(2E)-3-(4-METHOXYPHENYL)-2-PROPENOYL]AMINO)-6-METHYL-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXYLATE
ethyl 2-[(2E)-3-(4-methoxyphenyl)prop-2-enamido]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-[(2E)-3-(4-methoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate

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

NCGC00098540-01 [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: 633.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 336.8±31.5 °C
Index of Refraction: 1.618
Molar Refractivity: 114.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.80
ACD/LogD (pH 5.5): 6.07
ACD/BCF (pH 5.5): 24065.15
ACD/KOC (pH 5.5): 47619.35
ACD/LogD (pH 7.4): 6.07
ACD/BCF (pH 7.4): 24064.92
ACD/KOC (pH 7.4): 47618.88
Polar Surface Area: 93 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 326.1±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.81E-012  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  0.1155
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0392 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.099E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -9.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0736
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3442  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7829  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3567
   Biowin6 (MITI Non-Linear Model):   0.0602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4440
 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):  1.75E-007 Pa (1.31E-009 mm Hg)
  Log Koa (Koawin est  ): 14.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.2 
       Octanol/air (Koa) model:  128 
   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 = 169.5964 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 172.2564 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.757 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.745 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.618750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     9.668750 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     3.191 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.845 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  5.534E+004
      Log Koc:  4.743 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.291 (BCF = 1956)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  7.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.648E+008  hours   (6.868E+006 days)
    Half-Life from Model Lake : 1.798E+009  hours   (7.492E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       0.0175          1.03         1000       
   Water     8.83            900          1000       
   Soil      61.5            1.8e+003     1000       
   Sediment  29.7            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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