- Double-bond stereo
3-[(3E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-1-yn-1-yl]benzoic acid
CC1=C(C(CCC1)(C)C)/C=C/C#Cc2cccc(c2)C(=O)O
InChI=1S/C20H22O2/c1-15-8-7-13-20(2,3)18(15)12-5-4-9-16-10-6-11-17(14-16)19(21)22/h5-6,10-12,14H,7-8,13H2,1-3H3,(H,21,22)/b12-5+
LIFPWEGANPHLQB-LFYBBSHMSA-N
CSID:4944158, http://www.chemspider.com/Chemical-Structure.4944158.html (accessed 11:37, Mar 28, 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) = 7.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.33 (Adapted Stein & Brown method) Melting Pt (deg C): 180.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.67E-008 (Modified Grain method) Subcooled liquid VP: 1.51E-006 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): 0.01241 log Kow used: 7.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.06218 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.146E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.06 (KowWin est) Log Kaw used: -5.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.345 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6003 Biowin2 (Non-Linear Model) : 0.3840 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4243 (weeks-months) Biowin4 (Primary Survey Model) : 3.2773 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3866 Biowin6 (MITI Non-Linear Model): 0.1390 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3601 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): 0.000201 Pa (1.51E-006 mm Hg) Log Koa (Koawin est ): 12.345 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0149 Octanol/air (Koa) model: 0.543 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.35 Mackay model : 0.544 Octanol/air (Koa) model: 0.978 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 366.2932 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.024 Min Ozone Reaction: OVERALL Ozone Rate Constant = 63.216000 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 26.105 Min Fraction sorbed to airborne particulates (phi): 0.447 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.243E+004 Log Koc: 4.094 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 = 1.000 (BCF = 10) log Kow used: 7.06 (estimated) Volatilization from Water: Henry LC: 1.27E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7912 hours (329.7 days) Half-Life from Model Lake : 8.645E+004 hours (3602 days) Removal In Wastewater Treatment: Total removal: 93.87 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.09 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00421 0.268 1000 Water 2.12 900 1000 Soil 28.9 1.8e+003 1000 Sediment 69 8.1e+003 0 Persistence Time: 3.02e+003 hr
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