ChemSpider 2D Image | Spiro[2.2]pentane-1-(~13~C)carboxylic acid | C513CH8O2

Spiro[2.2]pentane-1-(13C)carboxylic acid

  • Molecular FormulaC513CH8O2
  • Average mass113.119 Da
  • Monoisotopic mass113.055786 Da
  • ChemSpider ID17277600

  • Non-standard isotope - Non-standard isotope

More details:

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

Acide spiro[2.2]pentane-1-(13C)carboxylique [French] [ACD/IUPAC Name]
Spiro[2.2]pentan-1-(13C)carbonsäure [German] [ACD/IUPAC Name]
Spiro[2.2]pentane-1-(13C)carboxylic acid [ACD/IUPAC Name]
Spiro[2.2]pentane-1-carboxylic-13C acid [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.550
Molar Refractivity: 27.4±0.4 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 10.9±0.5 10-24cm3
Surface Tension: 49.1±5.0 dyne/cm
Molar Volume: 86.0±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  202.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.264  (Modified Grain method)
    Subcooled liquid VP: 0.295 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):  1.053e+004
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24062 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 :   3.31E-007  atm-m3/mole
   Group Method:   2.87E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.699E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -4.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5829
   Biowin2 (Non-Linear Model)     :   0.5833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1039  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9181  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6990
   Biowin6 (MITI Non-Linear Model):   0.8026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3680
 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):  39.3 Pa (0.295 mm Hg)
  Log Koa (Koawin est  ): 6.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E-008 
       Octanol/air (Koa) model:  7.93E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.75E-006 
       Mackay model           :  6.1E-006 
       Octanol/air (Koa) model:  6.34E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6488 E-12 cm3/molecule-sec
      Half-Life =    16.486 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.43E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.31
      Log Koc:  0.864 

 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: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.16E+004  hours   (900.1 days)
    Half-Life from Model Lake : 2.358E+005  hours   (9823 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.54            396          1000       
   Water     27.9            360          1000       
   Soil      71.5            720          1000       
   Sediment  0.072           3.24e+003    0          
     Persistence Time: 638 hr

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