Cyclohexyl cyclohexanecarboxylate C13H22O2 structure

C13H22O2 structure
Molecular Formula C13H22O2
Average mass 210.313 Da
Density 1.0±0.1 g/cm3
Boiling Point 273.6±8.0 °C at 760 mmHg
Flash Point 118.3±6.0 °C
Molar Refractivity 60.0±0.4 cm3
Polarizability 23.8±0.5 10-24cm3
Surface Tension 35.5±5.0 dyne/cm
Molar Volume 210.3±5.0 cm3
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-28521]
    • Safety:

      20/21/22 Novochemy
      [NC-28521]
      20/21/36/37/39 Novochemy
      [NC-28521]
      GHS07; GHS09 Novochemy
      [NC-28521]
      H332; H403 Novochemy
      [NC-28521]
      P301+P310; P337+P313 Novochemy
      [NC-28521]
      Warning Novochemy
      [NC-28521]
      Xn Novochemy
      [NC-28521]
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 273.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 118.3±6.0 °C
Index of Refraction: 1.482
Molar Refractivity: 60.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 667.46
ACD/KOC (pH 5.5): 3658.70
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 667.46
ACD/KOC (pH 7.4): 3658.70
Polar Surface Area: 26 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 35.5±5.0 dyne/cm
Molar Volume: 210.3±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) = 4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 279.41 (Adapted Stein & Brown method)
 Melting Pt (deg C): 34.84 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00472 (Modified Grain method)
 Subcooled liquid VP: 0.00578 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): 2.47
 log Kow used: 4.91 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 60.597 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.80E-004 atm-m3/mole
 Group Method: 1.20E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.288E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.91 (KowWin est)
 Log Kaw used: -1.625 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.535
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8216
 Biowin2 (Non-Linear Model) : 0.9837
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8746 (weeks )
 Biowin4 (Primary Survey Model) : 3.7733 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6523
 Biowin6 (MITI Non-Linear Model): 0.7323
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1133
 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): 0.771 Pa (0.00578 mm Hg)
 Log Koa (Koawin est ): 6.535
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.89E-006 
 Octanol/air (Koa) model: 8.41E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000141 
 Mackay model : 0.000311 
 Octanol/air (Koa) model: 6.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 19.7364 E-12 cm3/molecule-sec
 Half-Life = 0.542 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.503 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000226 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1691
 Log Koc: 3.228 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.854E-003 L/mol-sec
 Kb Half-Life at pH 8: 7.695 years 
 Kb Half-Life at pH 7: 76.947 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 3.082 (BCF = 1209)
 log Kow used: 4.91 (estimated)

 Volatilization from Water:
 Henry LC: 0.00012 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 8.556 hours
 Half-Life from Model Lake : 214.9 hours (8.956 days)

 Removal In Wastewater Treatment:
 Total removal: 75.21 percent
 Total biodegradation: 0.65 percent
 Total sludge adsorption: 73.32 percent
 Total to Air: 1.24 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.21 13 1000 
 Water 16.5 360 1000 
 Soil 66.8 720 1000 
 Sediment 15.5 3.24e+003 0 
 Persistence Time: 518 hr




 

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