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ChemSpider 2D Image | 1869970 | C13H24O2

1869970

  • Molecular FormulaC13H24O2
  • Average mass212.329 Da
  • Monoisotopic mass212.177628 Da
  • ChemSpider ID63352

More details:






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

1869970
212-937-4 [EINECS]
884-36-6 [RN]
Acide cyclododécanecarboxylique [French] [ACD/IUPAC Name]
Cyclododecancarbonsäure [German] [ACD/IUPAC Name]
Cyclododecanecarboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
MFCD00216693
CYCLODODECANECARBOXYLIC ACID|CYCLODODECANECARBOXYLIC ACID
CYCLODODECANECARBOXYLICACID

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

28700_FLUKA [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 342.7±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 64.4±6.0 kJ/mol
Flash Point: 164.0±13.7 °C
Index of Refraction: 1.458
Molar Refractivity: 61.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 301.25
ACD/KOC (pH 5.5): 1309.38
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 4.99
ACD/KOC (pH 7.4): 21.67
Polar Surface Area: 37 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 225.1±3.0 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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000295 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):  2.776
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  388.43 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 :   5.45E-006  atm-m3/mole
   Group Method:   2.34E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.079E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -3.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7191
   Biowin2 (Non-Linear Model)     :   0.6540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0945  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9270  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4910
   Biowin6 (MITI Non-Linear Model):   0.5007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2578
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0393 Pa (0.000295 mm Hg)
  Log Koa (Koawin est  ): 8.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E-005 
       Octanol/air (Koa) model:  0.00022 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00275 
       Mackay model           :  0.00606 
       Octanol/air (Koa) model:  0.0173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2648 E-12 cm3/molecule-sec
      Half-Life =     0.586 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.027 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00441 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  570.5
      Log Koc:  2.756 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      366.1  hours   (15.25 days)
    Half-Life from Model Lake :       4116  hours   (171.5 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.44  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.826           14.1         1000       
   Water     14.7            360          1000       
   Soil      53              720          1000       
   Sediment  31.4            3.24e+003    0          
     Persistence Time: 665 hr




                    

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