Try beta.chemspider
- Double-bond stereo
(2E)-3,7-Dimethyl-2,6-octadien-1-yl (4E,8E)-5,9,13-trimethyl-4,8,12-tetradecatrienoate
CC(=CCC/C(=C/CC/C(=C/CCC(=O)OC/C=C(\C)/CCC=C(C)C)/C)/C)C
InChI=1S/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3/b24-16+,25-18+,26-20+
ZPACYDRSPFRDHO-ROBAGEODSA-N
CSID:4445377, http://www.chemspider.com/Chemical-Structure.4445377.html (accessed 06:42, Jun 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) = 11.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.85 (Adapted Stein & Brown method) Melting Pt (deg C): 80.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.98E-007 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): 166.5 @ 0.05 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.969e-007 log Kow used: 11.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.0077e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-001 atm-m3/mole Group Method: 1.12E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.165E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.37 (KowWin est) Log Kaw used: 0.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.480 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7310 Biowin2 (Non-Linear Model) : 0.8020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4540 (weeks-months) Biowin4 (Primary Survey Model) : 3.4987 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3425 Biowin6 (MITI Non-Linear Model): 0.0794 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3172 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): 9.31E-005 Pa (6.98E-007 mm Hg) Log Koa (Koawin est ): 10.480 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0322 Octanol/air (Koa) model: 0.00741 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.538 Mackay model : 0.721 Octanol/air (Koa) model: 0.372 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 445.3443 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.292 Min Ozone Reaction: OVERALL Ozone Rate Constant = 215.000000 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.676 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.629 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.978E+006 Log Koc: 6.600 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.394E-001 L/mol-sec Kb Half-Life at pH 8: 57.542 days Kb Half-Life at pH 7: 1.575 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 11.37 (estimated) Volatilization from Water: Henry LC: 0.00112 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.089 hours Half-Life from Model Lake : 201.5 hours (8.397 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00162 0.105 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
Click to predict properties on the Chemicalize site
Advertisement
Spotlight