ChemSpider 2D Image | 2-{[3-(Methoxycarbonyl)-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohexanecarboxylic acid | C22H31NO5S

2-{[3-(Methoxycarbonyl)-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohexanecarboxylic acid

  • Molecular FormulaC22H31NO5S
  • Average mass421.550 Da
  • Monoisotopic mass421.192291 Da
  • ChemSpider ID4390918

More details:

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

2-{[3-(Methoxycarbonyl)-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohexancarbonsäure [German] [ACD/IUPAC Name]
2-{[3-(Methoxycarbonyl)-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide 2-{[3-(méthoxycarbonyl)-6-(2-méthyl-2-propanyl)-4,5,6,7-tétrahydro-1-benzothiophén-2-yl]carbamoyl}cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 2-[[(2-carboxycyclohexyl)carbonyl]amino]-6-(1,1-dimethylethyl)-4,5,6,7-tetrahydro-, 3-methyl ester [ACD/Index Name]
2-({[6-tert-butyl-3-(methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)cyclohexanecarboxylic acid
2-[(6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
2-{[6-tert-butyl-3-(methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohexanecarboxylic acid
2-{N-[6-(tert-butyl)-3-(methoxycarbonyl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl]carbamoyl}cyclohexanecarboxylic acid
488821-89-2 [RN]
AC1NQFQK
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/13408090 [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: 646.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.2±3.0 kJ/mol
Flash Point: 344.8±31.5 °C
Index of Refraction: 1.582
Molar Refractivity: 112.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.96
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 415.63
ACD/KOC (pH 5.5): 1139.65
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 6.87
ACD/KOC (pH 7.4): 18.83
Polar Surface Area: 121 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 337.7±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.22E-013  (Modified Grain method)
    Subcooled liquid VP: 2.09E-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):  0.05082
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  209.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.880E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -11.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8199
   Biowin2 (Non-Linear Model)     :   0.9378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5061  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9061  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3542
   Biowin6 (MITI Non-Linear Model):   0.0313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7474
 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):  2.79E-008 Pa (2.09E-010 mm Hg)
  Log Koa (Koawin est  ): 16.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  108 
       Octanol/air (Koa) model:  1.37E+004 
   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 = 146.7957 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.874 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 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    :  4984
      Log Koc:  3.698 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.935E+009  hours   (4.139E+008 days)
    Half-Life from Model Lake : 1.084E+011  hours   (4.516E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       0.00385         1.18         1000       
   Water     6.03            900          1000       
   Soil      59.7            1.8e+003     1000       
   Sediment  34.3            8.1e+003     0          
     Persistence Time: 2.53e+003 hr

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