3-Methylcyclohexanol C7H14O structure

Flashcard maker : Marlon Riddle

C7H14O structure
Molecular Formula C7H14O
Average mass 114.186 Da
Density 0.9±0.1 g/cm3
Boiling Point 170.3±8.0 °C at 760 mmHg
Flash Point 62.8±0.0 °C
Molar Refractivity 34.0±0.3 cm3
Polarizability 13.5±0.5 10-24cm3
Surface Tension 28.9±3.0 dyne/cm
Molar Volume 123.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      163 °C (Oil) FooDB FDB008146
    • Experimental Flash Point:

      62 °C LabNetwork LN00238158
    • Experimental Gravity:

      20 g/mL Merck Millipore 1615
      20 g/l Merck Millipore 1615, 805807
    • Experimental Refraction Index:

      1.458 Alfa Aesar L03694
  • Miscellaneous
    • Safety:

      HARMFUL Alfa Aesar L03694
  • Gas Chromatography
    • Retention Index (Kovats):

      969 (estimated with error: 41) NIST Spectra mainlib_113806, mainlib_113804, mainlib_229453, replib_1775, replib_20233

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

Density: 0.9±0.1 g/cm3
Boiling Point: 170.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.4±6.0 kJ/mol
Flash Point: 62.8±0.0 °C
Index of Refraction: 1.463
Molar Refractivity: 34.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.25
ACD/KOC (pH 5.5): 256.06
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.25
ACD/KOC (pH 7.4): 256.06
Polar Surface Area: 20 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 123.4±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) = 2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 176.83 (Adapted Stein & Brown method)
 Melting Pt (deg C): -25.48 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.515 (Mean VP of Antoine & Grain methods)
 MP (exp database): -0.5 deg C
 BP (exp database): 167 deg C
 VP (exp database): 5.74E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5990
 log Kow used: 2.05 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 16085 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.50E-006 atm-m3/mole
 Group Method: 6.29E-006 atm-m3/mole
 Exper Database: 3.67E-06 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.292E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.05 (KowWin est)
 Log Kaw used: -3.824 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.874
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8519
 Biowin2 (Non-Linear Model) : 0.9245
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1068 (weeks )
 Biowin4 (Primary Survey Model) : 3.8124 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6378
 Biowin6 (MITI Non-Linear Model): 0.7191
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4881
 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): 76.5 Pa (0.574 mm Hg)
 Log Koa (Koawin est ): 5.874
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.92E-008 
 Octanol/air (Koa) model: 1.84E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.42E-006 
 Mackay model : 3.14E-006 
 Octanol/air (Koa) model: 1.47E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 19.1671 E-12 cm3/molecule-sec
 Half-Life = 0.558 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.696 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.28E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 13.13
 Log Koc: 1.118 

 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 = 0.882 (BCF = 7.626)
 log Kow used: 2.05 (estimated)

 Volatilization from Water:
 Henry LC: 3.67E-006 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 171.6 hours (7.149 days)
 Half-Life from Model Lake : 1961 hours (81.72 days)

 Removal In Wastewater Treatment:
 Total removal: 2.50 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.19 percent
 Total to Air: 0.21 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.32 13.4 1000 
 Water 31 360 1000 
 Soil 67.5 720 1000 
 Sediment 0.116 3.24e+003 0 
 Persistence Time: 421 hr




 

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get instant access to
all materials

Become a Member