Cyclohexyl(phenyl)methanol C13H18O structure

C13H18O structure
Molecular Formula C13H18O
Average mass 190.281 Da
Density 1.0±0.1 g/cm3
Boiling Point 305.1±11.0 °C at 760 mmHg
Flash Point 128.1±15.1 °C
Molar Refractivity 58.4±0.3 cm3
Polarizability 23.1±0.5 10-24cm3
Surface Tension 42.3±3.0 dyne/cm
Molar Volume 183.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-17023]
    • Safety:

      20/21/22 Novochemy
      [NC-17023]
      20/21/36/37/39 Novochemy
      [NC-17023]
      GHS07; GHS09 Novochemy
      [NC-17023]
      H332; H403 Novochemy
      [NC-17023]
      IRRITANT Matrix Scientific 084494
      Irritant SynQuest 2601-1-X1, 62112
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-17023]
      R36/37/38 SynQuest 2601-1-X1, 62112
      S24/25,S26,S36/37/39,S45 SynQuest 2601-1-X1, 62112
      Warning Novochemy
      [NC-17023]
      Xn Novochemy
      [NC-17023]
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 305.1±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 128.1±15.1 °C
Index of Refraction: 1.551
Molar Refractivity: 58.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 219.49
ACD/KOC (pH 5.5): 1650.42
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 219.49
ACD/KOC (pH 7.4): 1650.42
Polar Surface Area: 20 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 183.0±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) = 3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 300.35 (Adapted Stein & Brown method)
 Melting Pt (deg C): 52.22 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.41E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000132 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): 97
 log Kow used: 3.76 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 380.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.25E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.913E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.76 (KowWin est)
 Log Kaw used: -4.668 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.428
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9438
 Biowin2 (Non-Linear Model) : 0.9617
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9606 (weeks )
 Biowin4 (Primary Survey Model) : 3.7075 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4496
 Biowin6 (MITI Non-Linear Model): 0.4882
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1823
 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): 0.0176 Pa (0.000132 mm Hg)
 Log Koa (Koawin est ): 8.428
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00017 
 Octanol/air (Koa) model: 6.58E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00612 
 Mackay model : 0.0135 
 Octanol/air (Koa) model: 0.00523 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 23.7930 E-12 cm3/molecule-sec
 Half-Life = 0.450 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.395 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00979 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 576.5
 Log Koc: 2.761 

 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 = 1.547 (BCF = 35.26)
 log Kow used: 3.76 (estimated)

 Volatilization from Water:
 Henry LC: 5.25E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1540 hours (64.16 days)
 Half-Life from Model Lake : 1.691E+004 hours (704.7 days)

 Removal In Wastewater Treatment:
 Total removal: 20.44 percent
 Total biodegradation: 0.24 percent
 Total sludge adsorption: 20.17 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.848 10.8 1000 
 Water 23.3 360 1000 
 Soil 74 720 1000 
 Sediment 1.78 3.24e+003 0 
 Persistence Time: 493 hr




 

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