ChemSpider 2D Image | 4-(Bicyclo[2.2.1]hept-2-yloxy)-4-oxobutanoic acid | C11H16O4

4-(Bicyclo[2.2.1]hept-2-yloxy)-4-oxobutanoic acid

  • Molecular FormulaC11H16O4
  • Average mass212.242 Da
  • Monoisotopic mass212.104858 Da
  • ChemSpider ID491211

More details:

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

4-(Bicyclo[2.2.1]hept-2-yloxy)-4-oxobutanoic acid [ACD/IUPAC Name]
4-(Bicyclo[2.2.1]hept-2-yloxy)-4-oxobutansäure [German] [ACD/IUPAC Name]
4-[(4R)-Bicyclo[2.2.1]hept-2-yloxy]-4-oxobutanoic acid
Acide 4-(bicyclo[2.2.1]hept-2-yloxy)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(4R)-bicyclo[2.2.1]hept-2-yl] ester
Butanedioic acid, monobicyclo[2.2.1]hept-2-yl ester [ACD/Index Name]
1220083-98-6 [RN]
3-(bicyclo[2.2.1]hept-2-yloxycarbonyl)propanoic acid
308289-58-9 [RN]
4-(3-bicyclo[2.2.1]heptanyloxy)-4-oxobutanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2106/0088472 [DBID]
AG-205/12908041 [DBID]
BAS 01236372 [DBID]
MLS000072029 [DBID]
SMR000010218 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 361.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 66.7±6.0 kJ/mol
Flash Point: 140.8±16.7 °C
Index of Refraction: 1.518
Molar Refractivity: 52.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 1.72
ACD/KOC (pH 5.5): 24.67
ACD/LogD (pH 7.4): -0.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 172.8±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.03E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000443 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):  1065
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2236.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-009  atm-m3/mole
   Group Method:   3.88E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.106E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -7.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8934
   Biowin2 (Non-Linear Model)     :   0.9911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2349  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1560  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8207
   Biowin6 (MITI Non-Linear Model):   0.8015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8850
 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):  0.0591 Pa (0.000443 mm Hg)
  Log Koa (Koawin est  ): 9.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08E-005 
       Octanol/air (Koa) model:  0.000622 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00183 
       Mackay model           :  0.00405 
       Octanol/air (Koa) model:  0.0474 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9924 E-12 cm3/molecule-sec
      Half-Life =     0.973 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00294 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.12
      Log Koc:  1.364 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.974E-002  L/mol-sec
  Kb Half-Life at pH 8:     115.022  days   
  Kb Half-Life at pH 7:       3.149  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.198E+007  hours   (9.16E+005 days)
    Half-Life from Model Lake : 2.398E+008  hours   (9.993E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       0.000719        23.4         1000       
   Water     20.1            360          1000       
   Soil      79.8            720          1000       
   Sediment  0.101           3.24e+003    0          
     Persistence Time: 737 hr

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