ChemSpider 2D Image | MFCD01336266 | C17H17NO4S

MFCD01336266

  • Molecular FormulaC17H17NO4S
  • Average mass331.386 Da
  • Monoisotopic mass331.087830 Da
  • ChemSpider ID627358

More details:

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

2-[(4-Méthoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
4H-Cyclopenta[b]thiophene-3-carboxylic acid, 5,6-dihydro-2-[(4-methoxybenzoyl)amino]-, methyl ester [ACD/Index Name]
Methyl 2-[(4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate [ACD/IUPAC Name]
Methyl-2-[(4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carboxylat [German] [ACD/IUPAC Name]
MFCD01336266
5691-70-3 [RN]
57322-42-6 [RN]
ME 2-((4-MEO-BENZOYL)AMINO)-5,6-DIHYDRO-4H-CYCLOPENTA(B)THIOPHENE-3-CARBOXYLATE
methyl 2-(4-methoxybenzamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
methyl 2-[(4-methoxyphenyl)carbonylamino]-4,5,6-trihydrocyclopenta[2,1-b]thiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0030998.P001 [DBID]
CBMicro_030798 [DBID]
ZINC00118501 [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: 451.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 226.9±28.7 °C
Index of Refraction: 1.642
Molar Refractivity: 89.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1885.60
ACD/KOC (pH 5.5): 7694.20
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1885.59
ACD/KOC (pH 7.4): 7694.17
Polar Surface Area: 93 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 248.8±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-010  (Modified Grain method)
    Subcooled liquid VP: 3.2E-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):  3.674
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5274 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.964E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -11.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2154
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3450  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3339
   Biowin6 (MITI Non-Linear Model):   0.1324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2864
 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):  4.27E-006 Pa (3.2E-008 mm Hg)
  Log Koa (Koawin est  ): 15.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.703 
       Octanol/air (Koa) model:  271 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.0495 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  412
      Log Koc:  2.615 

 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 = 2.310 (BCF = 204.3)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.921E+009  hours   (2.467E+008 days)
    Half-Life from Model Lake :  6.46E+010  hours   (2.691E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       5.18e-005       3.13         1000       
   Water     11.1            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.11            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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