Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
Isopropyl (2E,4E,7S)-11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate
C[C@@H](CCCC(C)(C)OC)C/C=C/C(=C/C(=O)OC(C)C)/C
InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+/t16-/m1/s1
NFGXHKASABOEEW-GYMWBFJFSA-N
CSID:1361490, http://www.chemspider.com/Chemical-Structure.1361490.html (accessed 04:36, May 8, 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) = 6.34 Log Kow (Exper. database match) = 5.50 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.27 (Adapted Stein & Brown method) Melting Pt (deg C): 53.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000237 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): 100 @ 0.05 mm Hg deg C VP (exp database): 2.36E-05 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.2142 log Kow used: 5.50 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.4 mg/L ( deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2642 mg/L Wat Sol (Exper. database match) = 1.40 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.71E-005 atm-m3/mole Group Method: 2.13E-006 atm-m3/mole Exper Database: 6.89E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.520E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.50 (exp database) Log Kaw used: -3.550 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.050 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2426 Biowin2 (Non-Linear Model) : 0.0778 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4325 (weeks-months) Biowin4 (Primary Survey Model) : 3.4656 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3190 Biowin6 (MITI Non-Linear Model): 0.1235 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5889 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): 0.00315 Pa (2.36E-005 mm Hg) Log Koa (Koawin est ): 9.050 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000953 Octanol/air (Koa) model: 0.000275 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0333 Mackay model : 0.0709 Octanol/air (Koa) model: 0.0216 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.9543 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.547 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 Min Fraction sorbed to airborne particulates (phi): 0.0521 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2830 Log Koc: 3.452 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.688E-003 L/mol-sec Kb Half-Life at pH 8: 4.685 years Kb Half-Life at pH 7: 46.848 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.535 (BCF = 3428) log Kow used: 5.50 (expkow database) Volatilization from Water: Henry LC: 6.89E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 151.5 hours (6.314 days) Half-Life from Model Lake : 1801 hours (75.03 days) Removal In Wastewater Treatment: Total removal: 88.29 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.52 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0168 0.638 1000 Water 7.2 900 1000 Soil 46.7 1.8e+003 1000 Sediment 46 8.1e+003 0 Persistence Time: 1.85e+003 hr
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