Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(1R,3R,7E,17beta)-17-[(2R)-6-Hydroxy-6-methyl-2-heptanyl]-6-(4-methylpentyl)-9,10-secoestra-5,7-diene-1,3-diol
O[C@@H]3C/C(=C(\C=C1/CCC[C@]2([C@H]1CC[C@@H]2[C@H](C)CCCC(O)(C)C)C)CCCC(C)C)C[C@@H](O)C3
InChI=1S/C32H56O3/c1-22(2)10-7-12-24(26-19-27(33)21-28(34)20-26)18-25-13-9-17-32(6)29(14-15-30(25)32)23(3)11-8-16-31(4,5)35/h18,22-23,27-30,33-35H,7-17,19-21H2,1-6H3/b25-18+/t23-,27-,28-,29-,30+,32-/m1/s1
KHUGDGLFWPGMHN-PBJOHVDJSA-N
CSID:8633650, http://www.chemspider.com/Chemical-Structure.8633650.html (accessed 23:00, 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) = 10.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.16 (Adapted Stein & Brown method) Melting Pt (deg C): 241.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.18E-016 (Modified Grain method) Subcooled liquid VP: 1.79E-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): 1.914e-006 log Kow used: 10.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0014501 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.749E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.12 (KowWin est) Log Kaw used: -4.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.188 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4644 Biowin2 (Non-Linear Model) : 0.0058 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0147 (months ) Biowin4 (Primary Survey Model) : 3.0945 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1269 Biowin6 (MITI Non-Linear Model): 0.0075 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0959 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): 2.39E-011 Pa (1.79E-013 mm Hg) Log Koa (Koawin est ): 14.188 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E+005 Octanol/air (Koa) model: 37.8 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 = 337.8388 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.795 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1000.000000 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.650 Min 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 : 1.985E+006 Log Koc: 6.298 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 = 0.532 (BCF = 3.404) log Kow used: 10.12 (estimated) Volatilization from Water: Henry LC: 2.09E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 621.6 hours (25.9 days) Half-Life from Model Lake : 6966 hours (290.3 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.000273 0.0265 1000 Water 1.39 1.44e+003 1000 Soil 29.6 2.88e+003 1000 Sediment 69 1.3e+004 0 Persistence Time: 4.68e+003 hr
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