Try beta.chemspider
1-Ethynylcyclohexanol
C#CC1(CCCCC1)O
InChI=1S/C8H12O/c1-2-8(9)6-4-3-5-7-8/h1,9H,3-7H2
QYLFHLNFIHBCPR-UHFFFAOYSA-N
CSID:6277, http://www.chemspider.com/Chemical-Structure.6277.html (accessed 10:00, May 13, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.81 Log Kow (Exper. database match) = 1.73 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 190.17 (Adapted Stein & Brown method) Melting Pt (deg C): 21.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.267 (Modified Grain method) MP (exp database): 31.5 deg C BP (exp database): 174 deg C Subcooled liquid VP: 0.306 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): 1.044e+004 log Kow used: 1.73 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14033 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.179E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (exp database) Log Kaw used: -4.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.089 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5045 Biowin2 (Non-Linear Model) : 0.3827 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7126 (weeks-months) Biowin4 (Primary Survey Model) : 3.5151 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5089 Biowin6 (MITI Non-Linear Model): 0.6277 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0982 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): 40.8 Pa (0.306 mm Hg) Log Koa (Koawin est ): 6.089 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.35E-008 Octanol/air (Koa) model: 3.01E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.66E-006 Mackay model : 5.88E-006 Octanol/air (Koa) model: 2.41E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.1102 E-12 cm3/molecule-sec Half-Life = 0.532 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.382 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 4.27E-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 = 0.632 (BCF = 4.286) log Kow used: 1.73 (expkow database) Volatilization from Water: Henry LC: 1.07E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 610.9 hours (25.45 days) Half-Life from Model Lake : 6758 hours (281.6 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.738 12.7 1000 Water 36.4 900 1000 Soil 62.8 1.8e+003 1000 Sediment 0.108 8.1e+003 0 Persistence Time: 735 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight