Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
5-{(3aS,5R,6R,6aS)-5-Hydroxy-6-[(1E,3S,5S)-3-hydroxy-5-methyl-1-nonen-1-yl]-1,3a,4,5,6,6a-hexahydro-2-pentalenyl}pentanoic acid
CCCC[C@H](C)C[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=C2)CCCCC(=O)O)O)O
InChI=1S/C23H38O4/c1-3-4-7-16(2)12-19(24)10-11-20-21-14-17(8-5-6-9-23(26)27)13-18(21)15-22(20)25/h10-11,13,16,18-22,24-25H,3-9,12,14-15H2,1-2H3,(H,26,27)/b11-10+/t16-,18-,19+,20+,21-,22+/m0/s1
BPNIWRLPDMCZPC-GKVFZLKCSA-N
CSID:4470764, http://www.chemspider.com/Chemical-Structure.4470764.html (accessed 06:36, Apr 26, 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) = 6.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.93 (Adapted Stein & Brown method) Melting Pt (deg C): 216.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.82E-013 (Modified Grain method) Subcooled liquid VP: 3.13E-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): 0.05737 log Kow used: 6.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.95655 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.99E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.448E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.15 (KowWin est) Log Kaw used: -8.690 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.840 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0659 Biowin2 (Non-Linear Model) : 0.9134 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3455 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2151 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4920 Biowin6 (MITI Non-Linear Model): 0.1252 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3849 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): 4.17E-009 Pa (3.13E-011 mm Hg) Log Koa (Koawin est ): 14.840 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 719 Octanol/air (Koa) model: 170 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 = 178.7191 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 186.3191 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.718 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.689 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 56.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 63.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.491 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.437 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 493.5 Log Koc: 2.693 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 = 1.750 (BCF = 56.23) log Kow used: 6.15 (estimated) Volatilization from Water: Henry LC: 4.99E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.283E+007 hours (9.512E+005 days) Half-Life from Model Lake : 2.49E+008 hours (1.038E+007 days) Removal In Wastewater Treatment: Total removal: 92.70 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.93 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 0.0321 0.366 1000 Water 9.62 208 1000 Soil 37.8 416 1000 Sediment 52.6 1.87e+003 0 Persistence Time: 537 hr
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