Try beta.chemspider
- Double-bond stereo
- 8 of 8 defined stereocentres
(9beta,17alpha,20S,23E)-9,19-Cyclolanosta-23,25-dien-3-one
C[C@@H](C/C=C/C(=C)C)[C@@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C
InChI=1S/C30H46O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h8-9,21-24H,1,10-19H2,2-7H3/b9-8+/t21-,22-,23-,24-,27+,28-,29+,30-/m0/s1
ZFWLTWOZGSIECZ-VMOPSKGASA-N
CSID:552789, http://www.chemspider.com/Chemical-Structure.552789.html (accessed 13:42, Apr 25, 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) = 10.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.09 (Adapted Stein & Brown method) Melting Pt (deg C): 188.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.89E-008 (Modified Grain method) Subcooled liquid VP: 1.48E-006 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): 1.763e-006 log Kow used: 10.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.2456e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.117E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.65 (KowWin est) Log Kaw used: -1.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.001 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3665 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1820 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4485 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1513 Biowin6 (MITI Non-Linear Model): 0.0105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1001 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): 0.000197 Pa (1.48E-006 mm Hg) Log Koa (Koawin est ): 12.001 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0152 Octanol/air (Koa) model: 0.246 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.354 Mackay model : 0.549 Octanol/air (Koa) model: 0.952 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 165.1052 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.777 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 18.000000 E-17 cm3/molecule-sec Half-Life = 0.064 Days (at 7E11 mol/cm3) Half-Life = 1.528 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.452 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.139E+007 Log Koc: 7.057 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 = 0.500 (BCF = 3.162) log Kow used: 10.65 (estimated) Volatilization from Water: Henry LC: 0.00109 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.202 hours Half-Life from Model Lake : 207.3 hours (8.639 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 0.00339 0.771 1000 Water 0.749 4.32e+003 1000 Soil 39.4 8.64e+003 1000 Sediment 59.9 3.89e+004 0 Persistence Time: 1.07e+004 hr
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