- Double-bond stereo
- 4 of 4 defined stereocentres
(3aR,5E,7S,10E,14E,16aS)-2,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-6,10,14,16a-tetramethyl-4,7,8,9,12,13,16,16a-octahydrocyclopenta[15]annulen-1(3aH)-one
C/C/1=C\CC/C(=C/C[C@]2([C@H](C/C=C(/[C@H](CC1)O)\C)C(=C(C2=O)O)[C@H](C)CO)C)/C
InChI=1S/C25H38O4/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(27)12-9-16)22(19(4)15-26)23(28)24(25)29/h7,10,13,19-21,26-28H,6,8-9,11-12,14-15H2,1-5H3/b16-7+,17-13+,18-10+/t19-,20-,21+,25+/m1/s1
UTGBBPSEQPITLF-IXRUDUFRSA-N
CSID:4976965, http://www.chemspider.com/Chemical-Structure.4976965.html (accessed 02:47, Mar 28, 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) = 6.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.65 (Adapted Stein & Brown method) Melting Pt (deg C): 241.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.83E-016 (Modified Grain method) Subcooled liquid VP: 1.72E-013 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): 0.00431 log Kow used: 6.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.046114 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.03E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.623E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.83 (KowWin est) Log Kaw used: -3.687 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.517 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8550 Biowin2 (Non-Linear Model) : 0.1779 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5548 (weeks-months) Biowin4 (Primary Survey Model) : 3.4796 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3459 Biowin6 (MITI Non-Linear Model): 0.0400 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8912 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): 2.29E-011 Pa (1.72E-013 mm Hg) Log Koa (Koawin est ): 10.517 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.31E+005 Octanol/air (Koa) model: 0.00807 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.392 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 391.5913 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.666 Min Ozone Reaction: OVERALL Ozone Rate Constant = 136.393753 E-17 cm3/molecule-sec Half-Life = 0.008 Days (at 7E11 mol/cm3) Half-Life = 12.099 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 : 3757 Log Koc: 3.575 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 = 4.562 (BCF = 3.644e+004) log Kow used: 6.83 (estimated) Volatilization from Water: Henry LC: 5.03E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 235.6 hours (9.816 days) Half-Life from Model Lake : 2738 hours (114.1 days) Removal In Wastewater Treatment: Total removal: 93.75 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.98 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 0.00248 0.154 1000 Water 2.27 900 1000 Soil 29.4 1.8e+003 1000 Sediment 68.4 8.1e+003 0 Persistence Time: 2.96e+003 hr
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