Try beta.chemspider
- 3 of 7 defined stereocentres
(5'R,10'S,13'S)-10',13'-Dimethyltetradecahydro-2'H-dispiro[1,3-dioxolane-2,17'-cyclopenta[a]phenanthrene-7',2''-[1,3]dioxolan]-3'-yl acetate
CC(=O)OC1CC[C@]2([C@H](C1)CC3(C4C2CC[C@]5(C4CCC56OCCO6)C)OCCO3)C
InChI=1S/C25H38O6/c1-16(26)31-18-4-7-22(2)17(14-18)15-24(27-10-11-28-24)21-19(22)5-8-23(3)20(21)6-9-25(23)29-12-13-30-25/h17-21H,4-15H2,1-3H3/t17-,18?,19?,20?,21?,22+,23+/m1/s1
HTNZYSVFPBNFFP-IENCBPBWSA-N
CSID:2035060, http://www.chemspider.com/Chemical-Structure.2035060.html (accessed 10:29, 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) = 5.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.27 (Adapted Stein & Brown method) Melting Pt (deg C): 194.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.97E-009 (Modified Grain method) Subcooled liquid VP: 2.43E-007 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): 0.02464 log Kow used: 5.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17213 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.213E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.71 (KowWin est) Log Kaw used: -9.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.800 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.4103 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4959 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7970 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3395 Biowin6 (MITI Non-Linear Model): 0.0154 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8396 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): 3.24E-005 Pa (2.43E-007 mm Hg) Log Koa (Koawin est ): 14.800 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0926 Octanol/air (Koa) model: 155 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.77 Mackay model : 0.881 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.3798 E-12 cm3/molecule-sec Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.237 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 137.3 Log Koc: 2.138 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 = 3.699 (BCF = 4999) log Kow used: 5.71 (estimated) Volatilization from Water: Henry LC: 1.99E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.133E+007 hours (2.556E+006 days) Half-Life from Model Lake : 6.691E+008 hours (2.788E+007 days) Removal In Wastewater Treatment: Total removal: 90.42 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.66 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 0.000129 4.47 1000 Water 1.6 4.32e+003 1000 Soil 66 8.64e+003 1000 Sediment 32.4 3.89e+004 0 Persistence Time: 1.19e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight