Try beta.chemspider
- Double-bond stereo
- 9 of 9 defined stereocentres
(1S,3S,5S,7S,8R,9S,10S)-3-Ethyl-5-[(2S,3R,4E,6E)-3-hydroxy-4,6-dimethyl-4,6-nonadien-2-yl]-8,9,10-trimethyl-2,4,6-trioxatricyclo[3.3.1.1~3,7~]decan-1-ol
CC/C=C(\C)/C=C(\C)/[C@@H]([C@H](C)[C@]12[C@H]([C@@]3([C@@H]([C@H](O1)[C@@H]([C@@](O3)(O2)CC)C)C)O)C)O
InChI=1S/C23H38O5/c1-9-11-13(3)12-14(4)19(24)15(5)23-18(8)22(25)17(7)20(26-23)16(6)21(10-2,27-22)28-23/h11-12,15-20,24-25H,9-10H2,1-8H3/b13-11+,14-12+/t15-,16-,17+,18-,19-,20+,21-,22-,23-/m0/s1
QAPANHSCLYNNHY-JLRCCPPESA-N
CSID:10279647, http://www.chemspider.com/Chemical-Structure.10279647.html (accessed 01:49, 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) = 6.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.42 (Adapted Stein & Brown method) Melting Pt (deg C): 181.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.43E-011 (Modified Grain method) Subcooled liquid VP: 2.34E-009 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): 0.01246 log Kow used: 6.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.89494 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 : 1.63E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.262E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.35 (KowWin est) Log Kaw used: -10.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.526 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8754 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8249 (months ) Biowin4 (Primary Survey Model) : 2.9184 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0303 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7111 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-007 Pa (2.34E-009 mm Hg) Log Koa (Koawin est ): 16.526 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.62 Octanol/air (Koa) model: 8.24E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 340.8341 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.595 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 4.191 (BCF = 1.552e+004) log Kow used: 6.35 (estimated) Volatilization from Water: Henry LC: 1.63E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.135E+008 hours (2.973E+007 days) Half-Life from Model Lake : 7.783E+009 hours (3.243E+008 days) Removal In Wastewater Treatment: Total removal: 93.19 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.41 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 0.000261 0.0265 1000 Water 2.12 1.44e+003 1000 Soil 35 2.88e+003 1000 Sediment 62.8 1.3e+004 0 Persistence Time: 4.34e+003 hr
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