Try beta.chemspider
- 7 of 7 defined stereocentres
(1R,3S,3bR,6R,7aS,8aR,14aR)-3,6-Dihydroxy-1,3b,7,7,14a-pentamethyl-2,3,3b,4,5,6,7,7a,8,8a,14,14a-dodecahydro-1H-benzo[f]phenanthro[10,1-bc]oxepine-12-carboxylic acid
C[C@@H]1C[C@@H](C2=C3[C@@]1(CC4=C(C=CC(=C4)C(=O)O)O[C@@H]3C[C@H]5[C@]2(CC[C@H](C5(C)C)O)C)C)O
InChI=1S/C27H36O5/c1-14-10-17(28)22-23-19(12-20-25(2,3)21(29)8-9-26(20,22)4)32-18-7-6-15(24(30)31)11-16(18)13-27(14,23)5/h6-7,11,14,17,19-21,28-29H,8-10,12-13H2,1-5H3,(H,30,31)/t14-,17+,19-,20-,21-,26-,27-/m1/s1
MJJYRBWVKARFOM-FORJUWHVSA-N
CSID:8678664, http://www.chemspider.com/Chemical-Structure.8678664.html (accessed 18:22, May 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) = 6.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.00 (Adapted Stein & Brown method) Melting Pt (deg C): 247.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.94E-016 (Modified Grain method) Subcooled liquid VP: 2.34E-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): 0.002266 log Kow used: 6.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.022837 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.19E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.287E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.88 (KowWin est) Log Kaw used: -11.532 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.412 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6669 Biowin2 (Non-Linear Model) : 0.2822 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8640 (months ) Biowin4 (Primary Survey Model) : 3.0270 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6109 Biowin6 (MITI Non-Linear Model): 0.0699 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5462 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): 3.12E-011 Pa (2.34E-013 mm Hg) Log Koa (Koawin est ): 18.412 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.62E+004 Octanol/air (Koa) model: 6.34E+005 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 = 167.8633 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.765 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 : 1284 Log Koc: 3.109 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 = 1.750 (BCF = 56.23) log Kow used: 6.88 (estimated) Volatilization from Water: Henry LC: 7.19E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.709E+010 hours (7.122E+008 days) Half-Life from Model Lake : 1.865E+011 hours (7.769E+009 days) Removal In Wastewater Treatment: Total removal: 93.78 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.01 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 0.0106 1.08 1000 Water 1.62 1.44e+003 1000 Soil 31.6 2.88e+003 1000 Sediment 66.8 1.3e+004 0 Persistence Time: 4.59e+003 hr
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