Try beta.chemspider
- 5 of 5 defined stereocentres
(1R,3R,4R,4aR,8aS)-3-Formyl-4-[3-(3-hydroxy-4-methylphenyl)-3-oxopropyl]-3,4a,8,8-tetramethyldecahydro-1-naphthalenyl acetate
Cc1c(cc(cc1)C(=O)CC[C@H]2[C@@](C[C@H]([C@@H]3[C@@]2(CCC[C@]3(C)C)C)OC(=O)C)(C=O)C)O
InChI=1S/C27H38O5/c1-17-8-9-19(14-21(17)31)20(30)10-11-23-26(5,16-28)15-22(32-18(2)29)24-25(3,4)12-7-13-27(23,24)6/h8-9,14,16,22-24,31H,7,10-13,15H2,1-6H3/t22-,23+,24+,26+,27-/m1/s1
JXMWXFSVMMJDHJ-IKERNBKFSA-N
CSID:10190136, http://www.chemspider.com/Chemical-Structure.10190136.html (accessed 21:26, Jul 1, 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) = 6.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.64 (Adapted Stein & Brown method) Melting Pt (deg C): 221.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.07E-012 (Modified Grain method) Subcooled liquid VP: 1.03E-009 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): 0.03285 log Kow used: 6.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.92333 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.37E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.431E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.19 (KowWin est) Log Kaw used: -11.861 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.051 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6212 Biowin2 (Non-Linear Model) : 0.9791 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7063 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1234 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8186 Biowin6 (MITI Non-Linear Model): 0.4106 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5490 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): 1.37E-007 Pa (1.03E-009 mm Hg) Log Koa (Koawin est ): 18.051 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21.8 Octanol/air (Koa) model: 2.76E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.1449 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.755 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.7E+004 Log Koc: 4.756 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.224 (BCF = 1674) log Kow used: 6.19 (estimated) Volatilization from Water: Henry LC: 3.37E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.655E+010 hours (1.523E+009 days) Half-Life from Model Lake : 3.987E+011 hours (1.661E+010 days) Removal In Wastewater Treatment: Total removal: 92.81 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.04 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 4.27e-005 3.51 1000 Water 1.01 4.32e+003 1000 Soil 58.2 8.64e+003 1000 Sediment 40.8 3.89e+004 0 Persistence Time: 1.35e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight