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ChemSpider 2D Image | (1S,2S,4R)-2-Methylbicyclo[2.2.1]hept-5-ene-2-carboxylate | C9H11O2

(1S,2S,4R)-2-Methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

  • Molecular FormulaC9H11O2
  • Average mass151.183 Da
  • Monoisotopic mass151.076447 Da
  • ChemSpider ID10033743
  • 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)-2-Methylbicyclo[2.2.1]hept-5-en-2-carboxylat [German] [ACD/IUPAC Name]
(1S,2S,4R)-2-Methylbicyclo[2.2.1]hept-5-ene-2-carboxylate [ACD/IUPAC Name]
(1S,2S,4R)-2-Méthylbicyclo[2.2.1]hept-5-ène-2-carboxylate [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 2-methyl-, ion(1-), (1S,2S,4R)- [ACD/Index Name]

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

ZINC00084047 [DBID]

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

Density:
Boiling Point: 261.4±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 54.9±6.0 kJ/mol
Flash Point: 121.1±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: 1.85
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 3.26
ACD/KOC (pH 5.5): 49.12
ACD/LogD (pH 7.4): -0.57
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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00819  (Modified Grain method)
    Subcooled liquid VP: 0.0176 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):  1392
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1844.4 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]:  1.178E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -4.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5638
   Biowin2 (Non-Linear Model)     :   0.4421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0153  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8603  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5853
   Biowin6 (MITI Non-Linear Model):   0.4890
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3009
 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):  2.35 Pa (0.0176 mm Hg)
  Log Koa (Koawin est  ): 7.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E-006 
       Octanol/air (Koa) model:  2.66E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.62E-005 
       Mackay model           :  0.000102 
       Octanol/air (Koa) model:  0.000213 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.9748 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.105 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): 7.42E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.66
      Log Koc:  1.598 

 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: 2.48 (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:               3.08  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.112           1.04         1000       
   Water     27.7            360          1000       
   Soil      72              720          1000       
   Sediment  0.187           3.24e+003    0          
     Persistence Time: 441 hr




                    

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