ChemSpider 2D Image | 4-{(3aS,4R,9bS)-8-[(Phenylsulfanyl)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl}benzoic acid | C26H23NO2S

4-{(3aS,4R,9bS)-8-[(Phenylsulfanyl)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl}benzoic acid

  • Molecular FormulaC26H23NO2S
  • Average mass413.531 Da
  • Monoisotopic mass413.144958 Da
  • ChemSpider ID5406086

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

4-{(3aS,4R,9bS)-8-[(Phenylsulfanyl)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]chinolin-4-yl}benzoesäure [German] [ACD/IUPAC Name]
4-{(3aS,4R,9bS)-8-[(Phenylsulfanyl)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl}benzoic acid [ACD/IUPAC Name]
Acide 4-{(3aS,4R,9bS)-8-[(phénylsulfanyl)méthyl]-3a,4,5,9b-tétrahydro-3H-cyclopenta[c]quinoléin-4-yl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-8-[(phenylthio)methyl]-3H-cyclopenta[c]quinolin-4-yl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 618.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 327.7±31.5 °C
Index of Refraction: 1.713
Molar Refractivity: 122.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 590.63
ACD/KOC (pH 5.5): 1447.20
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 16.16
ACD/KOC (pH 7.4): 39.60
Polar Surface Area: 75 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 66.8±5.0 dyne/cm
Molar Volume: 312.0±5.0 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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.26E-013  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  0.02042
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0041825 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.201E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -11.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0095
   Biowin2 (Non-Linear Model)     :   0.9219
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4196  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0813
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2886
 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):  3.11E-008 Pa (2.33E-010 mm Hg)
  Log Koa (Koawin est  ): 17.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  96.6 
       Octanol/air (Koa) model:  5.21E+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 = 353.2133 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.803 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.402500 E-17 cm3/molecule-sec
      Half-Life =     0.043 Days (at 7E11 mol/cm3)
      Half-Life =      1.042 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    :  1.644E+006
      Log Koc:  6.216 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.134E+010  hours   (4.725E+008 days)
    Half-Life from Model Lake : 1.237E+011  hours   (5.154E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.00208         0.428        1000       
   Water     3.62            900          1000       
   Soil      46.1            1.8e+003     1000       
   Sediment  50.3            8.1e+003     0          
     Persistence Time: 3.04e+003 hr

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