Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(3R,5Z,7E,10R)-9,10-Secocholesta-5,7-diene-3,19-diol
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H](CC[C@H]3CO)O)C
InChI=1S/C27H46O2/c1-19(2)7-5-8-20(3)25-14-15-26-21(9-6-16-27(25,26)4)10-11-22-17-24(29)13-12-23(22)18-28/h10-11,19-20,23-26,28-29H,5-9,12-18H2,1-4H3/b21-10+,22-11-/t20-,23+,24-,25-,26+,27-/m1/s1
AJXHPHZACZICEG-AXNHMIKBSA-N
CSID:4956666, http://www.chemspider.com/Chemical-Structure.4956666.html (accessed 03:00, Apr 27, 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) = 9.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.37 (Adapted Stein & Brown method) Melting Pt (deg C): 193.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-012 (Modified Grain method) Subcooled liquid VP: 1.51E-010 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): 4.207e-005 log Kow used: 9.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0058872 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.274E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.19 (KowWin est) Log Kaw used: -3.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.510 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6894 Biowin2 (Non-Linear Model) : 0.1000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4172 (weeks-months) Biowin4 (Primary Survey Model) : 3.3722 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2220 Biowin6 (MITI Non-Linear Model): 0.0250 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7280 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): 2.01E-008 Pa (1.51E-010 mm Hg) Log Koa (Koawin est ): 12.510 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 149 Octanol/air (Koa) model: 0.794 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 301.6854 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.527 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 : 8.854E+004 Log Koc: 4.947 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 = 1.814 (BCF = 65.18) log Kow used: 9.19 (estimated) Volatilization from Water: Henry LC: 1.17E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 102.5 hours (4.269 days) Half-Life from Model Lake : 1286 hours (53.59 days) Removal In Wastewater Treatment: Total removal: 94.03 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 0.000413 0.0266 1000 Water 1.91 900 1000 Soil 28 1.8e+003 1000 Sediment 70.1 8.1e+003 0 Persistence Time: 3.1e+003 hr
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