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Search term: MF = 'C_{21}H_{27}NO_{5}S'
ChemSpider 2D Image | 3-{[3-(Isopropoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}bicyclo[2.2.1]heptane-2-carboxylic acid | C21H27NO5S

3-{[3-(Isopropoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}bicyclo[2.2.1]heptane-2-carboxylic acid

  • Molecular FormulaC21H27NO5S
  • Average mass405.508 Da
  • Monoisotopic mass405.160980 Da
  • ChemSpider ID2161598

More details:

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

3-{[3-(Isopropoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}bicyclo[2.2.1]heptan-2-carbonsäure [German] [ACD/IUPAC Name]
3-{[3-(Isopropoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}bicyclo[2.2.1]heptane-2-carboxylic acid [ACD/IUPAC Name]
Acide 3-{[3-(isopropoxycarbonyl)-4,5,6,7-tétrahydro-1-benzothiophén-2-yl]carbamoyl}bicyclo[2.2.1]heptane-2-carboxylique [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 2-[[(3-carboxybicyclo[2.2.1]hept-2-yl)carbonyl]amino]-4,5,6,7-tetrahydro-, 3-(1-methylethyl) ester [ACD/Index Name]
1005138-00-0 [RN]
2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-3-carboxylic acid
3-({[3-(isopropoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
3-({3-[(propan-2-yloxy)carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}carbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
AC1MF1EJ
AGN-PC-00I13N
More...

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

AK-968/14004736 [DBID]
BIM-0031857.P001 [DBID]
CBMicro_031709 [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: 663.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.5±3.0 kJ/mol
Flash Point: 354.9±31.5 °C
Index of Refraction: 1.618
Molar Refractivity: 106.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 131.62
ACD/KOC (pH 5.5): 513.95
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 2.15
ACD/KOC (pH 7.4): 8.38
Polar Surface Area: 121 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 303.6±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.5E-013  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  0.1618
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4418 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 :   2.85E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.803E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -13.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1209
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6039  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9456  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1444
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3840
 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):  3.19E-008 Pa (2.39E-010 mm Hg)
  Log Koa (Koawin est  ): 18.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  94.1 
       Octanol/air (Koa) model:  1.97E+006 
   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 = 190.9889 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1204
      Log Koc:  3.080 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.137E+012  hours   (1.724E+011 days)
    Half-Life from Model Lake : 4.513E+013  hours   (1.88E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       1.1e-005        1.34         1000       
   Water     8.28            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  17.8            8.1e+003     0          
     Persistence Time: 2.22e+003 hr

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