Try beta.chemspider
- 4 of 4 defined stereocentres
(6R,6aR,9R,10aR)-9-(Hydroxymethyl)-6-(3-hydroxy-1-propyn-1-yl)-6-methyl-3-(2-methyl-2-octanyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-1-ol
Oc2cc(cc1O[C@@](C#CCO)([C@@H]3CC[C@H](C[C@H]3c12)CO)C)C(C)(C)CCCCCC
InChI=1S/C27H40O4/c1-5-6-7-8-12-26(2,3)20-16-23(30)25-21-15-19(18-29)10-11-22(21)27(4,13-9-14-28)31-24(25)17-20/h16-17,19,21-22,28-30H,5-8,10-12,14-15,18H2,1-4H3/t19-,21-,22-,27+/m1/s1
FFRHKSZKZQWCOY-UOTIDGTBSA-N
CSID:8821567, http://www.chemspider.com/Chemical-Structure.8821567.html (accessed 20:39, Apr 26, 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) = 7.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.68 (Adapted Stein & Brown method) Melting Pt (deg C): 239.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.46E-015 (Modified Grain method) Subcooled liquid VP: 9.18E-013 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): 0.004685 log Kow used: 7.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.058229 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Propargyl Alcohols Propargyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.369E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.28 (KowWin est) Log Kaw used: -11.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.639 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9039 Biowin2 (Non-Linear Model) : 0.7840 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3694 (weeks-months) Biowin4 (Primary Survey Model) : 3.4987 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5923 Biowin6 (MITI Non-Linear Model): 0.2327 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3156 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): 1.22E-010 Pa (9.18E-013 mm Hg) Log Koa (Koawin est ): 18.639 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.45E+004 Octanol/air (Koa) model: 1.07E+006 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 = 263.5456 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.221 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) 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 : 6.107E+004 Log Koc: 4.786 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 = 3.777 (BCF = 5978) log Kow used: 7.28 (estimated) Volatilization from Water: Henry LC: 1.07E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.133E+010 hours (4.72E+008 days) Half-Life from Model Lake : 1.236E+011 hours (5.149E+009 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.16 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 0.014 0.974 1000 Water 2.01 900 1000 Soil 29.3 1.8e+003 1000 Sediment 68.6 8.1e+003 0 Persistence Time: 3.1e+003 hr
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