Try beta.chemspider
- 3 of 3 defined stereocentres
2-[(3S,5R,8S)-3,8-Dimethyl-1,2,3,4,5,6,7,8-octahydro-5-azulenyl]-2-propanyl butyrate
CCCC(=O)OC(C)(C)[C@@H]1CC[C@@H](C2=C(C1)[C@H](CC2)C)C
InChI=1S/C19H32O2/c1-6-7-18(20)21-19(4,5)15-10-8-13(2)16-11-9-14(3)17(16)12-15/h13-15H,6-12H2,1-5H3/t13-,14-,15+/m0/s1
FZRQHSNXHSRRMX-SOUVJXGZSA-N
CSID:152829, http://www.chemspider.com/Chemical-Structure.152829.html (accessed 05:57, Apr 27, 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) = 7.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.66 (Adapted Stein & Brown method) Melting Pt (deg C): 102.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.66E-005 (Modified Grain method) Subcooled liquid VP: 0.000208 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): 0.009096 log Kow used: 7.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11597 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.89E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.548E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.23 (KowWin est) Log Kaw used: -0.799 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.029 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5986 Biowin2 (Non-Linear Model) : 0.7707 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4809 (weeks-months) Biowin4 (Primary Survey Model) : 3.5013 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4903 Biowin6 (MITI Non-Linear Model): 0.2105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1539 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): 0.0277 Pa (0.000208 mm Hg) Log Koa (Koawin est ): 8.029 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000108 Octanol/air (Koa) model: 2.62E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00389 Mackay model : 0.00858 Octanol/air (Koa) model: 0.00209 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.4793 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.023 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00624 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.553E+004 Log Koc: 4.551 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.302E-003 L/mol-sec Kb Half-Life at pH 8: 4.143 years Kb Half-Life at pH 7: 41.428 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.495 (BCF = 3.129e+004) log Kow used: 7.23 (estimated) Volatilization from Water: Henry LC: 0.00389 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.003 hours Half-Life from Model Lake : 165.2 hours (6.885 days) Removal In Wastewater Treatment: Total removal: 93.95 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.00 percent Total to Air: 0.17 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00345 0.206 1000 Water 2.03 900 1000 Soil 29.2 1.8e+003 1000 Sediment 68.8 8.1e+003 0 Persistence Time: 2.96e+003 hr
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