Try beta.chemspider
- Double-bond stereo
- 4 of 5 defined stereocentres
(6S,8S,10R,11E,16S)-4,6,8,10,16-Pentamethyl-11-docosene
C(=C/[C@@H](C[C@H](C[C@H](CC(C)CCC)C)C)C)\CCC[C@@H](C)CCCCCC
InChI=1S/C27H54/c1-8-10-11-13-17-23(3)18-14-12-15-19-25(5)21-27(7)22-26(6)20-24(4)16-9-2/h15,19,23-27H,8-14,16-18,20-22H2,1-7H3/b19-15+/t23-,24?,25-,26-,27+/m0/s1
KAECUGLYRZABCD-IZHRFNSWSA-N
CSID:9443965, http://www.chemspider.com/Chemical-Structure.9443965.html (accessed 08:44, Jun 16, 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) = 13.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.24 (Adapted Stein & Brown method) Melting Pt (deg C): 52.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.55E-005 (Modified Grain method) Subcooled liquid VP: 4.56E-005 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): 9.168e-009 log Kow used: 13.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7873e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E+002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.386E+003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 13.02 (KowWin est) Log Kaw used: 3.821 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.199 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6757 Biowin2 (Non-Linear Model) : 0.3715 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6606 (weeks-months) Biowin4 (Primary Survey Model) : 3.5704 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0103 Biowin6 (MITI Non-Linear Model): 0.0419 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6771 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.1165 BioHC Half-Life (days) : 130.7538 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00608 Pa (4.56E-005 mm Hg) Log Koa (Koawin est ): 9.199 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000493 Octanol/air (Koa) model: 0.000388 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0175 Mackay model : 0.038 Octanol/air (Koa) model: 0.0301 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.2742 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 96.8742 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.438 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.325 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0277 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.977E+007 Log Koc: 7.474 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: 13.02 (estimated) Volatilization from Water: Henry LC: 162 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.986 hours Half-Life from Model Lake : 184.8 hours (7.702 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 0.0186 1.22 1000 Water 1.9 900 1000 Soil 28 1.8e+003 1000 Sediment 70.1 8.1e+003 0 Persistence Time: 3.1e+003 hr
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