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ChemSpider 2D Image | (1S,2S,4R)-Bicyclo[2.2.2]oct-5-ene-2-carboxylate | C9H11O2

(1S,2S,4R)-Bicyclo[2.2.2]oct-5-ene-2-carboxylate

  • Molecular FormulaC9H11O2
  • Average mass151.183 Da
  • Monoisotopic mass151.076447 Da
  • ChemSpider ID10062886
  • Charge - Charge

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1S,2S,4R)-Bicyclo[2.2.2]oct-5-en-2-carboxylat [German] [ACD/IUPAC Name]
(1S,2S,4R)-Bicyclo[2.2.2]oct-5-ene-2-carboxylate [ACD/IUPAC Name]
(1S,2S,4R)-Bicyclo[2.2.2]oct-5-ène-2-carboxylate [French] [ACD/IUPAC Name]
Bicyclo[2.2.2]oct-5-ene-2-carboxylic acid, ion(1-), (1S,2S,4R)- [ACD/Index Name]

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

ZINC04301109 [DBID]

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

Density:
Boiling Point: 282.3±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 57.3±6.0 kJ/mol
Flash Point: 129.6±16.2 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 1.49
ACD/KOC (pH 5.5): 25.07
ACD/LogD (pH 7.4): -0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 40 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00449  (Modified Grain method)
    Subcooled liquid VP: 0.0103 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):  1293
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2018.9 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 :   6.81E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.954E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -4.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7478
   Biowin2 (Non-Linear Model)     :   0.8162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2274  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0137  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5494
   Biowin6 (MITI Non-Linear Model):   0.4121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6341
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.37 Pa (0.0103 mm Hg)
  Log Koa (Koawin est  ): 7.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-006 
       Octanol/air (Koa) model:  2.92E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.89E-005 
       Mackay model           :  0.000175 
       Octanol/air (Koa) model:  0.000233 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.2305 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.854 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.31
      Log Koc:  1.675 

 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: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  6.81E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1062  hours   (44.24 days)
    Half-Life from Model Lake : 1.169E+004  hours   (487 days)

 Removal In Wastewater Treatment:
    Total removal:               3.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.108           1            1000       
   Water     27.4            360          1000       
   Soil      72.3            720          1000       
   Sediment  0.197           3.24e+003    0          
     Persistence Time: 443 hr




                    

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