- Double-bond stereo
- 5 of 5 defined stereocentres
(4E)-4-{(1S,2R,3S,6R)-2-[(3S)-3-Cyclohexyl-3-hydroxy-1-propyn-1-yl]-3-hydroxybicyclo[4.2.0]oct-7-ylidene}butanoic acid
C1CCC(CC1)[C@@H](C#C[C@@H]2[C@H](CC[C@@H]\3[C@@H]2C/C3=C\CCC(=O)O)O)O
InChI=1S/C21H30O4/c22-19(14-5-2-1-3-6-14)11-10-17-18-13-15(7-4-8-21(24)25)16(18)9-12-20(17)23/h7,14,16-20,22-23H,1-6,8-9,12-13H2,(H,24,25)/b15-7+/t16-,17-,18-,19+,20-/m0/s1
LOWIKMYPLIPDBI-VQWMHQLJSA-N
CSID:4943402, http://www.chemspider.com/Chemical-Structure.4943402.html (accessed 17:02, Mar 28, 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) = 4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.74 (Adapted Stein & Brown method) Melting Pt (deg C): 214.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.41E-013 (Modified Grain method) Subcooled liquid VP: 4.57E-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): 2.07 log Kow used: 4.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 96.657 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Alc-hindered-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.86E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.712E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (KowWin est) Log Kaw used: -10.441 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.001 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9728 Biowin2 (Non-Linear Model) : 0.7246 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1181 (weeks ) Biowin4 (Primary Survey Model) : 3.9923 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4592 Biowin6 (MITI Non-Linear Model): 0.0910 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3381 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): 6.09E-009 Pa (4.57E-011 mm Hg) Log Koa (Koawin est ): 15.001 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 492 Octanol/air (Koa) model: 246 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 = 153.9255 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.834 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.002998 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.375 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 : 175.9 Log Koc: 2.245 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 = 0.500 (BCF = 3.162) log Kow used: 4.56 (estimated) Volatilization from Water: Henry LC: 8.86E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.23E+009 hours (5.125E+007 days) Half-Life from Model Lake : 1.342E+010 hours (5.591E+008 days) Removal In Wastewater Treatment: Total removal: 59.15 percent Total biodegradation: 0.55 percent Total sludge adsorption: 58.60 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 0.0383 0.462 1000 Water 20.9 360 1000 Soil 69.9 720 1000 Sediment 9.14 3.24e+003 0 Persistence Time: 531 hr
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