Try beta.chemspider
- 7 of 8 defined stereocentres
(3R,5R,8R,9R,10S,13S,14S)-3-(Benzyloxy)-16-bromo-13-methylhexadecahydrospiro[cyclopenta[a]phenanthrene-17,2'-[1,3]dioxolane]
BrC2C[C@@H]5[C@](C12OCCO1)(C)CC[C@@H]6[C@H]4CC[C@@H](OCc3ccccc3)C[C@H]4CC[C@@H]56
InChI=1S/C27H37BrO3/c1-26-12-11-22-21-10-8-20(29-17-18-5-3-2-4-6-18)15-19(21)7-9-23(22)24(26)16-25(28)27(26)30-13-14-31-27/h2-6,19-25H,7-17H2,1H3/t19-,20-,21+,22-,23-,24+,25?,26+/m1/s1
LBJXUBNEWCOVPU-QRUFPTCESA-N
CSID:9837889, http://www.chemspider.com/Chemical-Structure.9837889.html (accessed 13:32, Jul 5, 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) = 6.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.87 (Adapted Stein & Brown method) Melting Pt (deg C): 212.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-010 (Modified Grain method) Subcooled liquid VP: 2.77E-008 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): 0.001321 log Kow used: 6.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.019991 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.365E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.79 (KowWin est) Log Kaw used: -6.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.125 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8135 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7182 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8457 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2375 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5149 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): 3.69E-006 Pa (2.77E-008 mm Hg) Log Koa (Koawin est ): 13.125 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.812 Octanol/air (Koa) model: 3.27 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.967 Mackay model : 0.985 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.5608 E-12 cm3/molecule-sec Half-Life = 0.183 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.192 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.286E+004 Log Koc: 4.863 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 = 4.531 (BCF = 3.393e+004) log Kow used: 6.79 (estimated) Volatilization from Water: Henry LC: 1.13E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.146E+005 hours (4776 days) Half-Life from Model Lake : 1.251E+006 hours (5.211E+004 days) Removal In Wastewater Treatment: Total removal: 93.73 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.95 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 0.015 4.38 1000 Water 0.863 4.32e+003 1000 Soil 43.7 8.64e+003 1000 Sediment 55.5 3.89e+004 0 Persistence Time: 1.1e+004 hr
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