ChemSpider 2D Image | Methyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate | C19H21NO4S

Methyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

  • Molecular FormulaC19H21NO4S
  • Average mass359.439 Da
  • Monoisotopic mass359.119141 Da
  • ChemSpider ID1627843

More details:

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

2-[(4-Méthoxybenzoyl)amino]-5,6,7,8-tétrahydro-4H-cyclohepta[b]thiophène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
4H-Cyclohepta[b]thiophene-3-carboxylic acid, 5,6,7,8-tetrahydro-2-[(4-methoxybenzoyl)amino]-, methyl ester [ACD/Index Name]
Methyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate [ACD/IUPAC Name]
Methyl-2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-carboxylat [German] [ACD/IUPAC Name]
2-(4-Methoxy-benzoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester
352682-41-8 [RN]
AC1M2ZDA
AC1Q42L9
AGN-PC-0KD2M8
JZEBXBXEAHPRFK-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12116067 [DBID]
ZINC02819534 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 480.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 244.6±28.7 °C
    Index of Refraction: 1.614
    Molar Refractivity: 99.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.40
    ACD/LogD (pH 5.5): 5.13
    ACD/BCF (pH 5.5): 4671.44
    ACD/KOC (pH 5.5): 14729.42
    ACD/LogD (pH 7.4): 5.13
    ACD/BCF (pH 7.4): 4671.42
    ACD/KOC (pH 7.4): 14729.36
    Polar Surface Area: 93 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 284.2±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-011  (Modified Grain method)
    Subcooled liquid VP: 7.28E-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):  0.3609
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0702 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.208E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -10.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2020
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2830  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2899
   Biowin6 (MITI Non-Linear Model):   0.0983
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5264
 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):  9.71E-007 Pa (7.28E-009 mm Hg)
  Log Koa (Koawin est  ): 15.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09 
       Octanol/air (Koa) model:  1.47E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.2115 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.489 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1401
      Log Koc:  3.147 

 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 = 3.067 (BCF = 1166)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.491E+009  hours   (1.454E+008 days)
    Half-Life from Model Lake : 3.808E+010  hours   (1.587E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.000359        2.98         1000       
   Water     8.66            900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  15.6            8.1e+003     0          
     Persistence Time: 2.16e+003 hr

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