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- 0 of 2 defined stereocentres
- Non-standard isotope

Bicyclo[2.2.1]heptane-1-(¹³C)carboxylic acid

ChemSpider ID: 10266741
Molecular Formula: C₇¹³CH₁₂O₂
Average mass: 141.172302 Da
Monoisotopic mass: 141.087082 Da
Systematic name

Bicyclo[2.2.1]heptane-1-(¹³C)carboxylic acid
SMILES and InChIs

SMILES:

C1CC2(CCC1C2)C(=O)O Copied

Std. InChI:

InChI=1S/C8H12O2/c9-7(10)8-3-1-6(5-8)2-4-8/h6H,1-5H2,(H,9,10)/i7+1 Copied

Std. InChIKey:

LKXGYGYFPTZHLC-CDYZYAPPSA-N Copied
Cite this record
CSID:10266741, http://www.chemspider.com/Chemical-Structure.10266741.html (accessed 22:48, May 25, 2013) Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:		# of Rule of 5 Violations:
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:		#H bond donors:
#Freely Rotating Bonds:		Polar Surface Area:	Å²
Index of Refraction:	1.561	Molar Refractivity:	36.343 cm³
Molar Volume:	112.22 cm³	Polarizability:	14.407 10^-24cm³
Surface Tension:	56.5779991149902 dyne/cm	Density:	1.249 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 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):  243.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.021  (Modified Grain method)
    Subcooled liquid VP: 0.0374 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):  2336
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6556.1 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 :   5.83E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.658E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -4.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5696
   Biowin2 (Non-Linear Model)     :   0.4845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0419  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8776  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6550
   Biowin6 (MITI Non-Linear Model):   0.7437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1280
 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):  4.99 Pa (0.0374 mm Hg)
  Log Koa (Koawin est  ): 6.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02E-007 
       Octanol/air (Koa) model:  1.96E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.17E-005 
       Mackay model           :  4.81E-005 
       Octanol/air (Koa) model:  0.000157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1949 E-12 cm3/molecule-sec
      Half-Life =     1.727 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.719 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.49E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.36
      Log Koc:  1.387 

 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: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1190  hours   (49.59 days)
    Half-Life from Model Lake : 1.308E+004  hours   (545.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.50  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.22            41.4         1000       
   Water     26.9            360          1000       
   Soil      70.8            720          1000       
   Sediment  0.134           3.24e+003    0          
     Persistence Time: 486 hr