ChemSpider 2D Image | (5Z)-6-[(2S,3S)-3-({[(4-Chloro-2-methylphenyl)sulfonyl]amino}methyl)bicyclo[2.2.2]oct-2-yl]-5-hexenoic acid | C22H30ClNO4S

(5Z)-6-[(2S,3S)-3-({[(4-Chloro-2-methylphenyl)sulfonyl]amino}methyl)bicyclo[2.2.2]oct-2-yl]-5-hexenoic acid

  • Molecular FormulaC22H30ClNO4S
  • Average mass439.996 Da
  • Monoisotopic mass439.158417 Da
  • ChemSpider ID8335937
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 4 defined stereocentres


More details:






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

(5Z)-6-[(2S,3S)-3-({[(4-Chlor-2-methylphenyl)sulfonyl]amino}methyl)bicyclo[2.2.2]oct-2-yl]-5-hexensäure [German] [ACD/IUPAC Name]
(5Z)-6-[(2S,3S)-3-({[(4-Chloro-2-methylphenyl)sulfonyl]amino}methyl)bicyclo[2.2.2]oct-2-yl]-5-hexenoic acid [ACD/IUPAC Name]
5-Hexenoic acid, 6-[(2S,3S)-3-[[[(4-chloro-2-methylphenyl)sulfonyl]amino]methyl]bicyclo[2.2.2]oct-2-yl]-, (5Z)- [ACD/Index Name]
Acide (5Z)-6-[(2S,3S)-3-({[(4-chloro-2-méthylphényl)sulfonyl]amino}méthyl)bicyclo[2.2.2]oct-2-yl]-5-hexénoïque [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 605.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 319.8±34.3 °C
Index of Refraction: 1.580
Molar Refractivity: 115.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1006.48
ACD/KOC (pH 5.5): 2880.38
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 16.07
ACD/KOC (pH 7.4): 46.00
Polar Surface Area: 92 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 347.3±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) =  6.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-012  (Modified Grain method)
    Subcooled liquid VP: 4.86E-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):  0.01006
       log Kow used: 6.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018096 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.162E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.59  (KowWin est)
  Log Kaw used:  -8.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4830
   Biowin2 (Non-Linear Model)     :   0.0174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3100  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0047
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4028
 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):  6.48E-008 Pa (4.86E-010 mm Hg)
  Log Koa (Koawin est  ): 15.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.3 
       Octanol/air (Koa) model:  610 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.3465 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  98.9465 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.405 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.297 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.488E+005
      Log Koc:  5.173 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.207E+007  hours   (1.336E+006 days)
    Half-Life from Model Lake : 3.498E+008  hours   (1.458E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.55  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.77  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       0.0178          1.21         1000       
   Water     2.49            900          1000       
   Soil      31.4            1.8e+003     1000       
   Sediment  66.1            8.1e+003     0          
     Persistence Time: 2.95e+003 hr




                    

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