Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(5E)-5-[(3aS,4R,5R,6aS)-4-[(1E,3S)-3-Cyclopentyl-3-hydroxy-1-propen-1-yl]-5-hydroxyhexahydro-2(1H)-pentalenylidene]pentanoic acid
C1CCC(C1)[C@@H](/C=C/[C@H]2[C@@H](C[C@H]3[C@@H]2C/C(=C/CCCC(=O)O)/C3)O)O
InChI=1S/C21H32O4/c22-19(15-6-2-3-7-15)10-9-17-18-12-14(5-1-4-8-21(24)25)11-16(18)13-20(17)23/h5,9-10,15-20,22-23H,1-4,6-8,11-13H2,(H,24,25)/b10-9+,14-5+/t16-,17+,18-,19+,20+/m0/s1
DKLGLHQHLFISGJ-YLBFUXKPSA-N
CSID:4940792, http://www.chemspider.com/Chemical-Structure.4940792.html (accessed 10:47, May 4, 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) = 5.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.84 (Adapted Stein & Brown method) Melting Pt (deg C): 211.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.31E-013 (Modified Grain method) Subcooled liquid VP: 7.03E-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): 0.7523 log Kow used: 5.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41.517 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 : 1.25E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.456E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.06 (KowWin est) Log Kaw used: -9.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.352 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9718 Biowin2 (Non-Linear Model) : 0.7189 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1136 (weeks ) Biowin4 (Primary Survey Model) : 3.9894 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4953 Biowin6 (MITI Non-Linear Model): 0.1082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3371 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): 9.37E-009 Pa (7.03E-011 mm Hg) Log Koa (Koawin est ): 14.352 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 320 Octanol/air (Koa) model: 55.2 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 = 175.5881 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 183.1881 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.731 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.701 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 : 172.3 Log Koc: 2.236 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: 5.06 (estimated) Volatilization from Water: Henry LC: 1.25E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.744E+007 hours (3.643E+006 days) Half-Life from Model Lake : 9.539E+008 hours (3.974E+007 days) Removal In Wastewater Treatment: Total removal: 79.52 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.83 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 0.0291 0.368 1000 Water 17.5 360 1000 Soil 59.7 720 1000 Sediment 22.8 3.24e+003 0 Persistence Time: 591 hr
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