Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
5-{(3aS,5R,6R,6aS)-5-Hydroxy-6-[(1E,3S)-3-hydroxy-1-octen-1-yl]-1,3a,4,5,6,6a-hexahydro-2-pentalenyl}-5-hexenoic acid
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=C2)C(=C)CCCC(=O)O)O)O
InChI=1S/C22H34O4/c1-3-4-5-8-18(23)10-11-19-20-13-16(12-17(20)14-21(19)24)15(2)7-6-9-22(25)26/h10-12,17-21,23-24H,2-9,13-14H2,1H3,(H,25,26)/b11-10+/t17-,18-,19+,20-,21+/m0/s1
RCWYUXZFANPADR-UNWKAXEJSA-N
CSID:4952499, http://www.chemspider.com/Chemical-Structure.4952499.html (accessed 15:40, Apr 30, 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) = 5.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.29 (Adapted Stein & Brown method) Melting Pt (deg C): 211.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.1E-013 (Modified Grain method) Subcooled liquid VP: 5.88E-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): 0.1913 log Kow used: 5.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.69E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.521E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.66 (KowWin est) Log Kaw used: -8.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.619 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0735 Biowin2 (Non-Linear Model) : 0.9298 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3809 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2383 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5529 Biowin6 (MITI Non-Linear Model): 0.1452 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4573 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.84E-009 Pa (5.88E-011 mm Hg) Log Koa (Koawin est ): 14.619 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 383 Octanol/air (Koa) model: 102 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 = 277.3038 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 284.9038 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 27.771 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 27.031 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 113.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 14.604 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.752 Min (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 : 273.2 Log Koc: 2.436 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 = 0.750 (BCF = 5.623) log Kow used: 5.66 (estimated) Volatilization from Water: Henry LC: 2.69E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.144E+007 hours (1.727E+006 days) Half-Life from Model Lake : 4.521E+008 hours (1.884E+007 days) Removal In Wastewater Treatment: Total removal: 89.99 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.24 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 0.0214 0.193 1000 Water 14.5 208 1000 Soil 47.1 416 1000 Sediment 38.3 1.87e+003 0 Persistence Time: 428 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight