Try beta.chemspider
- 5 of 6 defined stereocentres
[(1S,4S,9S,13R,17R)-5,5,9-Trimethyl-14-oxo-15-oxatetracyclo[11.3.1.0~1,10~.0~4,9~]heptadec-17-yl]methyl acetate
CC(=O)OC[C@@H]1[C@H]2CCC3[C@]1(CC[C@@H]4[C@@]3(CCCC4(C)C)C)COC2=O
InChI=1S/C22H34O4/c1-14(23)25-12-16-15-6-7-18-21(4)10-5-9-20(2,3)17(21)8-11-22(16,18)13-26-19(15)24/h15-18H,5-13H2,1-4H3/t15-,16-,17+,18?,21+,22-/m1/s1
DJRYIOKKJZVDDD-GYERQAKRSA-N
CSID:435930, http://www.chemspider.com/Chemical-Structure.435930.html (accessed 17:56, May 17, 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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.46 (Adapted Stein & Brown method) Melting Pt (deg C): 167.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.43E-008 (Modified Grain method) Subcooled liquid VP: 1E-006 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): 0.4484 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.044168 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-006 atm-m3/mole Group Method: 1.20E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.649E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -4.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.858 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3715 Biowin2 (Non-Linear Model) : 0.7007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0421 (months ) Biowin4 (Primary Survey Model) : 3.3223 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7826 Biowin6 (MITI Non-Linear Model): 0.5078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9175 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): 0.000133 Pa (1E-006 mm Hg) Log Koa (Koawin est ): 8.858 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0225 Octanol/air (Koa) model: 0.000177 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.448 Mackay model : 0.643 Octanol/air (Koa) model: 0.014 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.8517 E-12 cm3/molecule-sec Half-Life = 0.414 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.965 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.546 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.131E+004 Log Koc: 4.496 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.965 (BCF = 922) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 1.2E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.29E+004 hours (3871 days) Half-Life from Model Lake : 1.014E+006 hours (4.223E+004 days) Removal In Wastewater Treatment: Total removal: 68.67 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.06 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 0.0617 9.93 1000 Water 8.03 1.44e+003 1000 Soil 77.5 2.88e+003 1000 Sediment 14.4 1.3e+004 0 Persistence Time: 2.74e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight