- Double-bond stereo
- 5 of 5 defined stereocentres
(2Z)-2-[(1S,2S,5S,6R,10S)-1,10-Dihydroxy-2-[(2E,4E)-1-hydroxy-10-methyl-6-methylene-2,4,9-undecatrien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]dec-7-ylidene]propanal
CC(=CCCC(=C)/C=C/C=C(/CO)\[C@@H]1CC[C@@]2([C@H]1O)[C@@H](/C(=C(/C)\C=O)/CC[C@]2(C)O)CCCO)C
InChI=1S/C30H46O5/c1-21(2)9-6-10-22(3)11-7-12-24(20-33)26-15-17-30(28(26)34)27(13-8-18-31)25(23(4)19-32)14-16-29(30,5)35/h7,9,11-12,19,26-28,31,33-35H,3,6,8,10,13-18,20H2,1-2,4-5H3/b11-7+,24-12-,25-23-/t26-,27+,28-,29-,30-/m0/s1
XVFORSWJIMCHND-HWEIDYSJSA-N
CSID:8966438, http://www.chemspider.com/Chemical-Structure.8966438.html (accessed 13:59, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.38 (Adapted Stein & Brown method) Melting Pt (deg C): 271.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-018 (Modified Grain method) Subcooled liquid VP: 1.19E-015 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): 0.001501 log Kow used: 6.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.08 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.38E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.898E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.75 (KowWin est) Log Kaw used: -9.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.762 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9088 Biowin2 (Non-Linear Model) : 0.9603 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2016 (months ) Biowin4 (Primary Survey Model) : 3.4237 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7458 Biowin6 (MITI Non-Linear Model): 0.1698 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2767 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): 1.59E-013 Pa (1.19E-015 mm Hg) Log Koa (Koawin est ): 15.762 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E+007 Octanol/air (Koa) model: 1.42E+003 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 = 378.9773 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.321 Min Ozone Reaction: OVERALL Ozone Rate Constant = 86.049500 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.178 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 : 1.53E+005 Log Koc: 5.185 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 = 4.497 (BCF = 3.14e+004) log Kow used: 6.75 (estimated) Volatilization from Water: Henry LC: 2.38E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.427E+007 hours (2.261E+006 days) Half-Life from Model Lake : 5.92E+008 hours (2.467E+007 days) Removal In Wastewater Treatment: Total removal: 93.70 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.92 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 0.00231 0.217 1000 Water 1.72 1.44e+003 1000 Soil 31.2 2.88e+003 1000 Sediment 67 1.3e+004 0 Persistence Time: 4.47e+003 hr
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