ChemSpider 2D Image | 11-Cycloheptylundecanoic acid | C18H34O2

11-Cycloheptylundecanoic acid

  • Molecular FormulaC18H34O2
  • Average mass282.461 Da
  • Monoisotopic mass282.255890 Da
  • ChemSpider ID391768

More details:

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

11-Cycloheptylundecanoic acid [ACD/IUPAC Name]
11-Cycloheptylundecansäure [German] [ACD/IUPAC Name]
Acide 11-cycloheptylundécanoïque [French] [ACD/IUPAC Name]
Cycloheptaneundecanoic acid [ACD/Index Name]
ω-Cycloheptylundecanoic acid
W-Cycloheptanylundecanoic acid

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

C12103 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 408.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 72.5±6.0 kJ/mol
Flash Point: 185.4±11.2 °C
Index of Refraction: 1.469
Molar Refractivity: 84.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.65
ACD/LogD (pH 5.5): 5.87
ACD/BCF (pH 5.5): 10929.34
ACD/KOC (pH 5.5): 16074.45
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 175.33
ACD/KOC (pH 7.4): 257.87
Polar Surface Area: 37 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 305.0±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) =  7.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-006  (Modified Grain method)
    Subcooled liquid VP: 1.6E-005 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):  0.009117
       log Kow used: 7.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.099368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-005  atm-m3/mole
   Group Method:   1.02E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.892E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.76  (KowWin est)
  Log Kaw used:  -3.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6858
   Biowin2 (Non-Linear Model)     :   0.4111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9396  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8258  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6779
   Biowin6 (MITI Non-Linear Model):   0.7484
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6021
 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):  0.00213 Pa (1.6E-005 mm Hg)
  Log Koa (Koawin est  ): 10.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00141 
       Octanol/air (Koa) model:  0.0153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0483 
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  0.551 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.1874 E-12 cm3/molecule-sec
      Half-Life =     0.408 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.901 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0747 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.193E+004
      Log Koc:  4.077 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      98.19  hours   (4.091 days)
    Half-Life from Model Lake :       1212  hours   (50.5 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.322           9.8          1000       
   Water     3.8             360          1000       
   Soil      28.3            720          1000       
   Sediment  67.5            3.24e+003    0          
     Persistence Time: 1.25e+003 hr

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