ChemSpider 2D Image | (5E)-5-Ethylidenebicyclo[2.2.1]hept-2-yl propionate | C12H18O2

(5E)-5-Ethylidenebicyclo[2.2.1]hept-2-yl propionate

  • Molecular FormulaC12H18O2
  • Average mass194.270 Da
  • Monoisotopic mass194.130676 Da
  • ChemSpider ID4945542

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-Ethylidenbicyclo[2.2.1]hept-2-ylpropionat [German] [ACD/IUPAC Name]
(5E)-5-Ethylidenebicyclo[2.2.1]hept-2-yl propionate [ACD/IUPAC Name]
Bicyclo[2.2.1]heptan-2-ol, 5-ethylidene-, propanoate, (5E)- [ACD/Index Name]
Propionate de (5E)-5-éthylidènebicyclo[2.2.1]hept-2-yle [French] [ACD/IUPAC Name]
(5E)-5-ETHYLIDENEBICYCLO[2.2.1]HEPTAN-2-YL PROPANOATE
5-Ethylidenebicyclo(2.2.1)hept-2-yl propionate
5-Ethylidenebicyclo[2.2.1]hept-2-yl propionate [ACD/IUPAC Name]
73347-77-0 [RN]
Bicyclo(2.2.1)heptan-2-ol, 5-ethylidene-, propanoate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 254.2±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 99.1±11.8 °C
Index of Refraction: 1.498
Molar Refractivity: 55.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 260.98
ACD/KOC (pH 5.5): 1868.14
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 260.98
ACD/KOC (pH 7.4): 1868.14
Polar Surface Area: 26 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 34.5±5.0 dyne/cm
Molar Volume: 187.7±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0197  (Modified Grain method)
    Subcooled liquid VP: 0.0233 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):  24.26
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.32 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.076E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -1.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8292
   Biowin2 (Non-Linear Model)     :   0.9870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9101  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7964  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6308
   Biowin6 (MITI Non-Linear Model):   0.5452
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5596
 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):  3.11 Pa (0.0233 mm Hg)
  Log Koa (Koawin est  ): 5.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E-007 
       Octanol/air (Koa) model:  9.38E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.49E-005 
       Mackay model           :  7.72E-005 
       Octanol/air (Koa) model:  7.5E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.3975 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.345 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.61E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  792
      Log Koc:  2.899 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.059E-002  L/mol-sec
  Kb Half-Life at pH 8:      99.536  days   
  Kb Half-Life at pH 7:       2.725  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.262 (BCF = 182.8)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.000453 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.224  hours
    Half-Life from Model Lake :        152  hours   (6.335 days)

 Removal In Wastewater Treatment:
    Total removal:              35.07  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    21.86  percent
    Total to Air:               12.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.082           0.517        1000       
   Water     17.6            360          1000       
   Soil      80.7            720          1000       
   Sediment  1.63            3.24e+003    0          
     Persistence Time: 416 hr

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