Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
Ethyl (2E,4E,7S)-3,7,11-trimethyl-2,4-dodecadienoate
CCOC(=O)/C=C(\C)/C=C/C[C@@H](C)CCCC(C)C
InChI=1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+/t15-/m0/s1
FYQGBXGJFWXIPP-OJROSNHMSA-N
CSID:4445388, http://www.chemspider.com/Chemical-Structure.4445388.html (accessed 23:21, Jun 3, 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) = 6.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 312.86 (Adapted Stein & Brown method) Melting Pt (deg C): 8.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000983 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): 174 @ 19 mm Hg deg C VP (exp database): 2.44E-04 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.0344 log Kow used: 6.73 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 2 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1994) @ pH 7 Water Sol (Exper. database match) = 2 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997); pH 7 Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.27774 mg/L Wat Sol (Exper. database match) = 2.00 Exper. Ref: TOMLIN,C (1994) @ pH 7 Wat Sol (Exper. database match) = 2.00 Exper. Ref: TOMLIN,C (1997); pH 7 ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.67E-003 atm-m3/mole Group Method: 6.43E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.002E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.73 (KowWin est) Log Kaw used: -0.824 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.554 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7949 Biowin2 (Non-Linear Model) : 0.9646 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7506 (weeks ) Biowin4 (Primary Survey Model) : 3.6923 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4296 Biowin6 (MITI Non-Linear Model): 0.3569 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1878 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): 0.0325 Pa (0.000244 mm Hg) Log Koa (Koawin est ): 7.554 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.22E-005 Octanol/air (Koa) model: 8.79E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00332 Mackay model : 0.00732 Octanol/air (Koa) model: 0.000703 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.5087 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.614 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): 0.00532 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.186E+004 Log Koc: 4.074 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.237E-003 L/mol-sec Kb Half-Life at pH 8: 3.521 years Kb Half-Life at pH 7: 35.212 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.480 (BCF = 3.022e+004) log Kow used: 6.73 (estimated) Volatilization from Water: Henry LC: 0.000643 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.152 hours Half-Life from Model Lake : 171.3 hours (7.135 days) Removal In Wastewater Treatment: Total removal: 93.70 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.82 percent Total to Air: 0.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0293 0.644 1000 Water 4.52 360 1000 Soil 31.2 720 1000 Sediment 64.3 3.24e+003 0 Persistence Time: 1.11e+003 hr
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