Try beta.chemspider
- Double-bond stereo
(5E)-7-[3-({3-[(4-Ethylphenyl)sulfanyl]-2-hydroxypropyl}amino)-6,6-dimethylbicyclo[3.1.1]hept-2-yl]-5-heptenoic acid
CCc1ccc(cc1)SCC(CNC2CC3CC(C2C/C=C/CCCC(=O)O)C3(C)C)O
InChI=1S/C27H41NO3S/c1-4-19-11-13-22(14-12-19)32-18-21(29)17-28-25-16-20-15-24(27(20,2)3)23(25)9-7-5-6-8-10-26(30)31/h5,7,11-14,20-21,23-25,28-29H,4,6,8-10,15-18H2,1-3H3,(H,30,31)/b7-5+
BIGHATZRAKCUKS-FNORWQNLSA-N
CSID:4944012, http://www.chemspider.com/Chemical-Structure.4944012.html (accessed 10:26, Apr 23, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.70 (Adapted Stein & Brown method) Melting Pt (deg C): 329.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.62E-019 (Modified Grain method) Subcooled liquid VP: 2.16E-015 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): 0.006095 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10707 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.562E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -14.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.846 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7847 Biowin2 (Non-Linear Model) : 0.1426 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4454 (weeks-months) Biowin4 (Primary Survey Model) : 3.5208 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1136 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0173 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): 2.88E-013 Pa (2.16E-015 mm Hg) Log Koa (Koawin est ): 17.846 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E+007 Octanol/air (Koa) model: 1.72E+005 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 = 206.0368 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 213.6368 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.623 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.601 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 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 : 3.512E+004 Log Koc: 4.546 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: 3.81 (estimated) Volatilization from Water: Henry LC: 2.25E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.579E+012 hours (2.325E+011 days) Half-Life from Model Lake : 6.086E+013 hours (2.536E+012 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 0.0322 0.784 1000 Water 17.1 900 1000 Soil 80.3 1.8e+003 1000 Sediment 2.58 8.1e+003 0 Persistence Time: 1.11e+003 hr
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