Try beta.chemspider
- Double-bond stereo
- 3 of 5 defined stereocentres
(5Z)-7-{(2R,3R)-3-[(1E,3S)-3-Hydroxy-1-octen-1-yl]bicyclo[3.1.1]hept-2-yl}-5-heptenoic acid
O=C(O)CCC\C=C/C[C@H]2[C@@H](/C=C/[C@@H](O)CCCCC)CC1CC2C1
InChI=1S/C22H36O3/c1-2-3-6-9-20(23)13-12-18-14-17-15-19(16-17)21(18)10-7-4-5-8-11-22(24)25/h4,7,12-13,17-21,23H,2-3,5-6,8-11,14-16H2,1H3,(H,24,25)/b7-4-,13-12+/t17?,18-,19?,20-,21-/m0/s1
ZIWNJZLXPXFNGN-ZFTLMAEVSA-N
CSID:8911842, http://www.chemspider.com/Chemical-Structure.8911842.html (accessed 09:19, 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) = 7.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.60 (Adapted Stein & Brown method) Melting Pt (deg C): 183.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.23E-011 (Modified Grain method) Subcooled liquid VP: 1.93E-009 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): 0.0457 log Kow used: 7.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.072867 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 : 8.71E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.245E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.08 (KowWin est) Log Kaw used: -7.448 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.528 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9215 Biowin2 (Non-Linear Model) : 0.8408 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2519 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1290 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4963 Biowin6 (MITI Non-Linear Model): 0.1498 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3041 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): 2.57E-007 Pa (1.93E-009 mm Hg) Log Koa (Koawin est ): 14.528 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.7 Octanol/air (Koa) model: 82.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.7104 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 157.9104 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.899 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.813 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6093 Log Koc: 3.785 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 = 1.000 (BCF = 10) log Kow used: 7.08 (estimated) Volatilization from Water: Henry LC: 8.71E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.255E+006 hours (5.229E+004 days) Half-Life from Model Lake : 1.369E+007 hours (5.704E+005 days) Removal In Wastewater Treatment: Total removal: 93.88 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.10 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 0.047 0.666 1000 Water 6.21 208 1000 Soil 31.5 416 1000 Sediment 62.2 1.87e+003 0 Persistence Time: 654 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight