Try beta.chemspider
- 7 of 7 defined stereocentres
(2S,2'S,4a'R,4b'S,7'S,8a'R,10a'R)-4,5,7'-Trihydroxy-2',4b',8',8',10a'-pentamethyl-3',4',4a',4b',5',6',7',8',8a',9',10',10a'-dodecahydro-2'H,3H-spiro[1-benzofuran-2,1'-phenanthrene]-7-carbaldehyde
Oc1c(O)cc(C=O)c2O[C@@]4(Cc12)[C@@H](C)CC[C@@H]3[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]34C
InChI=1S/C27H38O5/c1-15-6-7-20-25(4)10-9-21(30)24(2,3)19(25)8-11-26(20,5)27(15)13-17-22(31)18(29)12-16(14-28)23(17)32-27/h12,14-15,19-21,29-31H,6-11,13H2,1-5H3/t15-,19-,20+,21-,25-,26+,27-/m0/s1
ZVQININUIPKADP-OAVPNAJUSA-N
CSID:9616962, http://www.chemspider.com/Chemical-Structure.9616962.html (accessed 03:00, Jul 2, 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) = 7.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.90 (Adapted Stein & Brown method) Melting Pt (deg C): 239.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-014 (Modified Grain method) Subcooled liquid VP: 3.06E-012 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): 0.01385 log Kow used: 7.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10525 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-018 atm-m3/mole Group Method: 2.08E-018 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.139E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.22 (KowWin est) Log Kaw used: -16.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.276 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6627 Biowin2 (Non-Linear Model) : 0.9411 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5347 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0095 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6848 Biowin6 (MITI Non-Linear Model): 0.1660 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0834 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): 4.08E-010 Pa (3.06E-012 mm Hg) Log Koa (Koawin est ): 23.276 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.35E+003 Octanol/air (Koa) model: 4.63E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.5631 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.613 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.564E+005 Log Koc: 5.194 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 = 4.505 (BCF = 3.196e+004) log Kow used: 7.22 (estimated) Volatilization from Water: Henry LC: 2.08E-018 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.922E+014 hours (2.467E+013 days) Half-Life from Model Lake : 6.46E+015 hours (2.692E+014 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 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 8.89e-007 3.23 1000 Water 0.63 4.32e+003 1000 Soil 53.2 8.64e+003 1000 Sediment 46.2 3.89e+004 0 Persistence Time: 1.48e+004 hr
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