ChemSpider 2D Image | 2-({(5E,7E)-8-[6-(Hydroxymethyl)-2,6-dimethyl-3-oxo-1-cyclohexen-1-yl]-2,6-dimethyl-5,7-octadienoyl}amino)ethanesulfonic acid | C21H33NO6S

2-({(5E,7E)-8-[6-(Hydroxymethyl)-2,6-dimethyl-3-oxo-1-cyclohexen-1-yl]-2,6-dimethyl-5,7-octadienoyl}amino)ethanesulfonic acid

  • Molecular FormulaC21H33NO6S
  • Average mass427.555 Da
  • Monoisotopic mass427.202850 Da
  • ChemSpider ID4944002
  • Double-bond stereo - Double-bond stereo


More details:






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

2-({(5E,7E)-8-[6-(Hydroxymethyl)-2,6-dimethyl-3-oxo-1-cyclohexen-1-yl]-2,6-dimethyl-5,7-octadienoyl}amino)ethanesulfonic acid [ACD/IUPAC Name]
2-({(5E,7E)-8-[6-(Hydroxymethyl)-2,6-dimethyl-3-oxo-1-cyclohexen-1-yl]-2,6-dimethyl-5,7-octadienoyl}amino)ethansulfonsäure [German] [ACD/IUPAC Name]
Acide 2-({(5E,7E)-8-[6-(hydroxyméthyl)-2,6-diméthyl-3-oxo-1-cyclohexén-1-yl]-2,6-diméthyl-5,7-octadienoyl}amino)éthanesulfonique [French] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-[[(5E,7E)-8-[6-(hydroxymethyl)-2,6-dimethyl-3-oxo-1-cyclohexen-1-yl]-2,6-dimethyl-1-oxo-5,7-octadien-1-yl]amino]- [ACD/Index Name]
2-(8-(6-(Hydroxymethyl)-2,6-dimethyl-3-oxo-1-cyclohexen-1-yl)-2,6-dimethyl-5,7-octadienamido)ethanesulfonic acid
2-[(5E,7E)-8-[6-(HYDROXYMETHYL)-2,6-DIMETHYL-3-OXOCYCLOHEX-1-EN-1-YL]-2,6-DIMETHYLOCTA-5,7-DIENAMIDO]ETHANESULFONIC ACID
81957-68-8 [RN]
Ethanesulfonic acid, 2-((8-(6-(hydroxymethyl)-2,6-dimethyl-3-oxo-1-cyclohexen-1-yl)-2,6-dimethyl-1-oxo-5,7-octadienyl)amino)-
Retinotaurine

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.550
Molar Refractivity: 112.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): -3.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 129 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 351.9±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-018  (Modified Grain method)
    Subcooled liquid VP: 9.21E-016 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):  331.2
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5648e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.259E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -19.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8441
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3181  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1693
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1399
 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):  1.23E-013 Pa (9.21E-016 mm Hg)
  Log Koa (Koawin est  ): 20.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E+007 
       Octanol/air (Koa) model:  3.04E+007 
   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 = 275.0404 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.000 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.322498 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     45.433 Min
   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    :  54.34
      Log Koc:  1.735 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.206E+017  hours   (3.003E+016 days)
    Half-Life from Model Lake : 7.861E+018  hours   (3.276E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       4.28e-005       0.418        1000       
   Water     41.4            900          1000       
   Soil      58.5            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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