ChemSpider 2D Image | 6-{[5-Carbamoyl-3-(methoxycarbonyl)-4-methyl-2-thienyl]carbamoyl}-3-cyclohexene-1-carboxylic acid | C16H18N2O6S

6-{[5-Carbamoyl-3-(methoxycarbonyl)-4-methyl-2-thienyl]carbamoyl}-3-cyclohexene-1-carboxylic acid

  • Molecular FormulaC16H18N2O6S
  • Average mass366.389 Da
  • Monoisotopic mass366.088562 Da
  • ChemSpider ID2488547

More details:

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

3-Thiophenecarboxylic acid, 5-(aminocarbonyl)-2-[[(6-carboxy-3-cyclohexen-1-yl)carbonyl]amino]-4-methyl-, 3-methyl ester [ACD/Index Name]
6-{[5-Carbamoyl-3-(methoxycarbonyl)-4-methyl-2-thienyl]carbamoyl}-3-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
6-{[5-Carbamoyl-3-(methoxycarbonyl)-4-methyl-2-thienyl]carbamoyl}-3-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
6-{[5-Carbamoyl-3-(methoxycarbonyl)-4-methyl-2-thienyl]carbamoyl}cyclohex-3-ene-1-carboxylic acid
Acide 6-{[5-carbamoyl-3-(méthoxycarbonyl)-4-méthyl-2-thiényl]carbamoyl}-3-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
5-Carbamoyl-2-[(6-carboxy-cyclohex-3-enecarbonyl)-amino]-4-methyl-thiophene-3-carboxylic acid methyl ester
6-({[5-(aminocarbonyl)-3-(methoxycarbonyl)-4-methylthien-2-yl]amino}carbonyl)cyclohex-3-ene-1-carboxylic acid
6-[(5-CARBAMOYL-3-METHOXYCARBONYL-4-METHYLTHIOPHEN-2-YL)CARBAMOYL]CYCLOHEX-3-ENE-1-CARBOXYLIC ACID
6-{[5-carbamoyl-3-(methoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl}cyclohex-3-ene-1-carboxylic acid
6-{N-[5-carbamoyl-3-(methoxycarbonyl)-4-methyl-2-thienyl]carbamoyl}cyclohex-3-enecarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40642585 [DBID]
MLS000043424 [DBID]
SMR000020241 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 585.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.0±3.0 kJ/mol
    Flash Point: 307.9±30.1 °C
    Index of Refraction: 1.639
    Molar Refractivity: 91.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.12
    ACD/LogD (pH 5.5): 0.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.24
    ACD/LogD (pH 7.4): -1.53
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 164 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 70.9±3.0 dyne/cm
    Molar Volume: 252.9±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-014  (Modified Grain method)
    Subcooled liquid VP: 1.37E-011 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):  395.4
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23616 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.170E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -17.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2950
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7110  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2760  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5189
   Biowin6 (MITI Non-Linear Model):   0.1090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7006
 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):  1.83E-009 Pa (1.37E-011 mm Hg)
  Log Koa (Koawin est  ): 18.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+003 
       Octanol/air (Koa) model:  6.18E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.3202 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.540 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   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    :  10.84
      Log Koc:  1.035 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.058E+015  hours   (2.524E+014 days)
    Half-Life from Model Lake : 6.608E+016  hours   (2.754E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       2.8e-007        0.951        1000       
   Water     36.8            900          1000       
   Soil      63.1            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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