1-Ethylcyclohexanol C8H16O structure – Flashcards

Flashcard maker : Alexander Barker

C8H16O structure
Molecular Formula C8H16O
Average mass 128.212 Da
Density 0.9±0.1 g/cm3
Boiling Point 166.0±0.0 °C at 760 mmHg
Flash Point 68.2±10.9 °C
Molar Refractivity 38.5±0.3 cm3
Polarizability 15.3±0.5 10-24cm3
Surface Tension 33.5±3.0 dyne/cm
Molar Volume 139.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      34.5 °C Jean-Claude Bradley Open Melting Point Dataset 18371
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-27081]
    • Safety:

      20/21/22 Novochemy
      [NC-27081]
      20/21/36/37/39 Novochemy
      [NC-27081]
      GHS07; GHS09 Novochemy
      [NC-27081]
      H332; H403 Novochemy
      [NC-27081]
      P332+P313; P305+P351+P338 Novochemy
      [NC-27081]
      R22 Novochemy
      [NC-27081]
      Warning Novochemy
      [NC-27081]
  • Gas Chromatography
    • Retention Index (Kovats):

      1030 (estimated with error: 41) NIST Spectra mainlib_114093, replib_197086, replib_90032, replib_158965, replib_258169

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

Density: 0.9±0.1 g/cm3
Boiling Point: 166.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.6 mmHg at 25°C
Enthalpy of Vaporization: 46.9±6.0 kJ/mol
Flash Point: 68.2±10.9 °C
Index of Refraction: 1.464
Molar Refractivity: 38.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.58
ACD/KOC (pH 5.5): 354.33
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.58
ACD/KOC (pH 7.4): 354.33
Polar Surface Area: 20 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 139.4±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) = 2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 182.97 (Adapted Stein & Brown method)
 Melting Pt (deg C): -3.98 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.399 (Modified Grain method)
 MP (exp database): 34.5 deg C
 BP (exp database): 166 deg C
 Subcooled liquid VP: 0.486 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): 1886
 log Kow used: 2.58 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7388.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.63E-006 atm-m3/mole
 Group Method: 4.77E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.569E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.58 (KowWin est)
 Log Kaw used: -3.452 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.032
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5026
 Biowin2 (Non-Linear Model) : 0.3693
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7037 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5093 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5468
 Biowin6 (MITI Non-Linear Model): 0.7016
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1518
 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): 64.8 Pa (0.486 mm Hg)
 Log Koa (Koawin est ): 6.032
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.63E-008 
 Octanol/air (Koa) model: 2.64E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.67E-006 
 Mackay model : 3.7E-006 
 Octanol/air (Koa) model: 2.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 16.8267 E-12 cm3/molecule-sec
 Half-Life = 0.636 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.628 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.69E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 23.63
 Log Koc: 1.373 

 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 = 1.288 (BCF = 19.41)
 log Kow used: 2.58 (estimated)

 Volatilization from Water:
 Henry LC: 4.77E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 140.1 hours (5.839 days)
 Half-Life from Model Lake : 1624 hours (67.66 days)

 Removal In Wastewater Treatment:
 Total removal: 3.60 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.23 percent
 Total to Air: 0.26 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.667 15.3 1000 
 Water 22.2 900 1000 
 Soil 76.9 1.8e+003 1000 
 Sediment 0.211 8.1e+003 0 
 Persistence Time: 944 hr




 

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