Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(1R,3R,7E,17beta)-17-[(2S)-6-Hydroxy-6-methyl-2-heptanyl]-2-methylene-9,10-secogona-5,7-diene-1,3-diol
C[C@@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@H]1CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O
InChI=1S/C26H42O3/c1-17(7-6-14-26(3,4)29)21-12-13-22-20(8-5-9-23(21)22)11-10-19-15-24(27)18(2)25(28)16-19/h10-11,17,21-25,27-29H,2,5-9,12-16H2,1,3-4H3/b20-11+/t17-,21+,22-,23+,24+,25+/m0/s1
LTTDETGPYPVMCP-QOFIXJPPSA-N
CSID:9513560, http://www.chemspider.com/Chemical-Structure.9513560.html (accessed 05:56, Apr 24, 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) = 7.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.93 (Adapted Stein & Brown method) Melting Pt (deg C): 212.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-013 (Modified Grain method) Subcooled liquid VP: 1.33E-011 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): 0.002307 log Kow used: 7.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.52089 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 : 2.84E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.100E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.15 (KowWin est) Log Kaw used: -4.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.085 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6894 Biowin2 (Non-Linear Model) : 0.1001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4172 (weeks-months) Biowin4 (Primary Survey Model) : 3.3723 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2281 Biowin6 (MITI Non-Linear Model): 0.0131 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4962 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): 1.77E-009 Pa (1.33E-011 mm Hg) Log Koa (Koawin est ): 12.085 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.69E+003 Octanol/air (Koa) model: 0.299 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.96 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 354.4315 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.728 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1001.200012 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.648 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 : 6.993E+004 Log Koc: 4.845 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 = 4.604 (BCF = 4.014e+004) log Kow used: 7.15 (estimated) Volatilization from Water: Henry LC: 2.84E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4139 hours (172.4 days) Half-Life from Model Lake : 4.532E+004 hours (1888 days) Removal In Wastewater Treatment: Total removal: 93.90 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.12 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 0.00042 0.0265 1000 Water 2.08 900 1000 Soil 28.6 1.8e+003 1000 Sediment 69.3 8.1e+003 0 Persistence Time: 3.03e+003 hr
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