Try beta.chemspider
- 4 of 4 defined stereocentres
(5alpha)-Taxa-4(20),11-dien-5-yl acetate
CC1=C2CC[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)CC1)OC(=O)C)C
InChI=1S/C22H34O2/c1-14-7-8-17-13-19-15(2)20(24-16(3)23)10-12-22(19,6)11-9-18(14)21(17,4)5/h17,19-20H,2,7-13H2,1,3-6H3/t17-,19+,20-,22+/m0/s1
APIZAZFFQBVSJA-ZJDLJICXSA-N
CSID:391699, http://www.chemspider.com/Chemical-Structure.391699.html (accessed 22:06, Apr 23, 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) = 7.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.77 (Adapted Stein & Brown method) Melting Pt (deg C): 133.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.95E-006 (Modified Grain method) Subcooled liquid VP: 3.58E-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): 0.002091 log Kow used: 7.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012853 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.53E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.136E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.72 (KowWin est) Log Kaw used: -0.841 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.561 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3965 Biowin2 (Non-Linear Model) : 0.2589 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1847 (months ) Biowin4 (Primary Survey Model) : 3.2930 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3977 Biowin6 (MITI Non-Linear Model): 0.0870 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9272 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): 0.00477 Pa (3.58E-005 mm Hg) Log Koa (Koawin est ): 8.561 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000628 Octanol/air (Koa) model: 8.93E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0222 Mackay model : 0.0479 Octanol/air (Koa) model: 0.0071 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 181.8059 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.706 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 89.924995 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.351 Min Fraction sorbed to airborne particulates (phi): 0.035 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.618E+004 Log Koc: 4.935 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.069E-002 L/mol-sec Kb Half-Life at pH 8: 261.386 days Kb Half-Life at pH 7: 7.156 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.830 (BCF = 6768) log Kow used: 7.72 (estimated) Volatilization from Water: Henry LC: 0.00353 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.157 hours Half-Life from Model Lake : 176 hours (7.332 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00265 0.251 1000 Water 1.42 1.44e+003 1000 Soil 30.1 2.88e+003 1000 Sediment 68.5 1.3e+004 0 Persistence Time: 4.61e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight