Try beta.chemspider
- Double-bond stereo
1,3,3-Trimethyl-2-[(1E,3Z,5E,9E,11E,13E)-3,7,12-trimethyl-1,3,5,9,11,13-pentadecahexaen-1-yl]cyclohexene
C/C=C/C(=C/C=C/CC(C)/C=C/C=C(/C)\C=C\C1=C(CCCC1(C)C)C)/C
InChI=1S/C27H40/c1-8-13-22(2)14-9-10-15-23(3)16-11-17-24(4)19-20-26-25(5)18-12-21-27(26,6)7/h8-11,13-14,16-17,19-20,23H,12,15,18,21H2,1-7H3/b10-9+,13-8+,16-11+,20-19+,22-14+,24-17-
BNHJQHVGBOHKPG-SQBNSZCTSA-N
CSID:3571915, http://www.chemspider.com/Chemical-Structure.3571915.html (accessed 13:01, May 2, 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) = 12.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.33 (Adapted Stein & Brown method) Melting Pt (deg C): 118.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.03E-007 (Modified Grain method) Subcooled liquid VP: 5.97E-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): 7.907e-008 log Kow used: 12.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.6425e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E+001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.266E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 12.02 (KowWin est) Log Kaw used: 2.776 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.244 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3900 Biowin2 (Non-Linear Model) : 0.0200 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1813 (months ) Biowin4 (Primary Survey Model) : 3.1682 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1823 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2903 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.0434 BioHC Half-Life (days) : 11.0517 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000796 Pa (5.97E-006 mm Hg) Log Koa (Koawin est ): 9.244 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00377 Octanol/air (Koa) model: 0.000431 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.12 Mackay model : 0.232 Octanol/air (Koa) model: 0.0333 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 600.4958 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 606.9558 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 12.825 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 12.688 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 103.236244 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 103.804993 E-17 cm3/molecule-sec [Trans-] Half-Life = 15.985 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 15.897 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.176 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.553E+007 Log Koc: 7.407 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 = 0.500 (BCF = 3.162) log Kow used: 12.02 (estimated) Volatilization from Water: Henry LC: 14.6 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.949 hours Half-Life from Model Lake : 181.4 hours (7.557 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00168 0.164 1000 Water 1.39 1.44e+003 1000 Soil 29.6 2.88e+003 1000 Sediment 69 1.3e+004 0 Persistence Time: 4.68e+003 hr
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