InChI=1/C10H14O2/c1-2-12-10(11)9-6-7-3-4-8(9)5-7/h3-4,7-9H,2,5-6H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	23356
Empirical Formula:	C₁₀H₁₄O₂
Molecular Weight:	166.217
Nominal Mass:	166 Da
Average Mass:	166.217 Da
Monoisotopic Mass:	166.09938 Da

Systematic Name:

ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

SMILES:

O=C(OCC)C1CC2/C=C\C1C2 Copy

InChI:

InChI=1/C10H14O2/c1-2-12-10(11)9-6-7-3-4-8(9)5-7/h3-4,7-9H,2,5-6H2,1H3 Copy

InChIKey:

FCCGTJAGEHZPBF-UHFFFAOYAB

Std. InChI:

InChI=1S/C10H14O2/c1-2-12-10(11)9-6-7-3-4-8(9)5-7/h3-4,7-9H,2,5-6H2,1H3 Copy

Std. InChIKey:

FCCGTJAGEHZPBF-UHFFFAOYSA-N

Patents

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Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	2.27	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.27	ACD/LogD (pH 7.4):	2.27
ACD/BCF (pH 5.5):	31.12	ACD/BCF (pH 7.4):	31.12
ACD/KOC (pH 5.5):	407.7	ACD/KOC (pH 7.4):	407.7
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.508	Molar Refractivity:	45.52 cm³
Molar Volume:	152.6 cm³	Polarizability:	18.04 10^-24cm³
Surface Tension:	37.8 dyne/cm	Density:	1.089 g/cm³
Flash Point:	75.3 °C	Enthalpy of Vaporization:	45.25 kJ/mol
Boiling Point:	216.2 °C at 760 mmHg	Vapour Pressure:	0.142 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.161  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  256
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  162.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.375E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -2.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8426
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9721  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8369  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7004
   Biowin6 (MITI Non-Linear Model):   0.6822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6856
 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):  19.9 Pa (0.149 mm Hg)
  Log Koa (Koawin est  ): 4.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-007 
       Octanol/air (Koa) model:  1.78E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.45E-006 
       Mackay model           :  1.21E-005 
       Octanol/air (Koa) model:  1.42E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.5315 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.053 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): 8.77E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  253.1
      Log Koc:  2.403 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.070E-002  L/mol-sec
  Kb Half-Life at pH 8:     158.228  days   
  Kb Half-Life at pH 7:       4.332  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.462 (BCF = 29)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.000218 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.778  hours
    Half-Life from Model Lake :      160.2  hours   (6.676 days)

 Removal In Wastewater Treatment:
    Total removal:              13.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     4.01  percent
    Total to Air:                9.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.183           1.03         1000       
   Water     22.2            360          1000       
   Soil      77.3            720          1000       
   Sediment  0.262           3.24e+003    0          
     Persistence Time: 378 hr

SimBioSys LASSO