Try beta.chemspider
- 6 of 8 defined stereocentres
5-Hydroxy-4-[(2R,3aS,3bR,9aS,9bR,11aS)-3b,6,6,9a,11a-pentamethylhexadecahydrophenanthro[2,1-b]furan-2-yl]-2(5H)-furanone
O=C\1OC(O)/C(=C/1)[C@@H]5O[C@@]4([C@H]([C@]3([C@@H]([C@@]2(C(C(CCC2)(C)C)CC3)C)CC4)C)C5)C
InChI=1S/C25H38O4/c1-22(2)9-6-10-23(3)17(22)7-11-24(4)18(23)8-12-25(5)19(24)14-16(29-25)15-13-20(26)28-21(15)27/h13,16-19,21,27H,6-12,14H2,1-5H3/t16-,17?,18-,19+,21?,23+,24-,25+/m1/s1
NSNPNVMHENRPQH-ZDNKMECISA-N
CSID:8606667, http://www.chemspider.com/Chemical-Structure.8606667.html (accessed 15:11, Jun 16, 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) = 5.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.68 (Adapted Stein & Brown method) Melting Pt (deg C): 210.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.7E-012 (Modified Grain method) Subcooled liquid VP: 2.53E-010 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): 0.5001 log Kow used: 5.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.6785 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.34E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.860E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.01 (KowWin est) Log Kaw used: -8.865 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.875 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1943 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7526 (months ) Biowin4 (Primary Survey Model) : 3.0018 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5196 Biowin6 (MITI Non-Linear Model): 0.0581 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6877 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): 3.37E-008 Pa (2.53E-010 mm Hg) Log Koa (Koawin est ): 13.875 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 88.9 Octanol/air (Koa) model: 18.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.1669 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.708 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5089 Log Koc: 3.707 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 = 3.160 (BCF = 1445) log Kow used: 5.01 (estimated) Volatilization from Water: Henry LC: 3.34E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.517E+007 hours (1.465E+006 days) Half-Life from Model Lake : 3.837E+008 hours (1.599E+007 days) Removal In Wastewater Treatment: Total removal: 78.02 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.34 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 0.0323 1.78 1000 Water 8.49 1.44e+003 1000 Soil 65 2.88e+003 1000 Sediment 26.5 1.3e+004 0 Persistence Time: 2.32e+003 hr
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