Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(1S,3R,5Z,7E,9xi)-17-[1-(4-Hydroxy-4-methylpentyl)cyclopropyl]-9,10-secoandrosta-5,7,10,16-tetraene-1,3-diol
C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC=C2C4(CC4)CCCC(C)(C)O
InChI=1S/C28H42O3/c1-19-21(17-22(29)18-24(19)30)9-8-20-7-5-13-27(4)23(20)10-11-25(27)28(15-16-28)14-6-12-26(2,3)31/h8-9,11,22-24,29-31H,1,5-7,10,12-18H2,2-4H3/b20-8+,21-9-/t22-,23+,24+,27+/m1/s1
WFPGMTGDYDCQLS-LMQQRSCXSA-N
CSID:9706774, http://www.chemspider.com/Chemical-Structure.9706774.html (accessed 03:20, Jun 1, 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) = 7.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.76 (Adapted Stein & Brown method) Melting Pt (deg C): 226.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-014 (Modified Grain method) Subcooled liquid VP: 2.16E-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): 0.0004052 log Kow used: 7.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12964 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.092E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.86 (KowWin est) Log Kaw used: -5.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.977 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3101 Biowin2 (Non-Linear Model) : 0.0025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9399 (months ) Biowin4 (Primary Survey Model) : 3.0308 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3436 Biowin6 (MITI Non-Linear Model): 0.0268 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2712 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): 2.88E-010 Pa (2.16E-012 mm Hg) Log Koa (Koawin est ): 12.977 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E+004 Octanol/air (Koa) model: 2.33 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 388.2337 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.836 Min Ozone Reaction: OVERALL Ozone Rate Constant = 224.721237 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.343 Min 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 : 2.07E+005 Log Koc: 5.316 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 = 3.632 (BCF = 4284) log Kow used: 7.86 (estimated) Volatilization from Water: Henry LC: 1.87E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6469 hours (269.5 days) Half-Life from Model Lake : 7.075E+004 hours (2948 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.00106 0.103 1000 Water 1.42 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.66e+003 hr
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