Try beta.chemspider
- Double-bond stereo
- 1 of 5 defined stereocentres
(5E)-7-{(1R)-3-[(2-Hydroxy-3-phenylpropyl)amino]-6,6-dimethylbicyclo[3.1.1]hept-2-yl}-5-heptenoic acid
O=C(O)CCC/C=C/CC2[C@H]3CC(CC2NCC(O)Cc1ccccc1)C3(C)C
InChI=1S/C25H37NO3/c1-25(2)19-15-22(25)21(12-8-3-4-9-13-24(28)29)23(16-19)26-17-20(27)14-18-10-6-5-7-11-18/h3,5-8,10-11,19-23,26-27H,4,9,12-17H2,1-2H3,(H,28,29)/b8-3+/t19?,20?,21?,22-,23?/m1/s1
PMGIFUWXEZQNBB-GTLKVUCKSA-N
CSID:8267892, http://www.chemspider.com/Chemical-Structure.8267892.html (accessed 09:01, Apr 24, 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) = 2.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.23 (Adapted Stein & Brown method) Melting Pt (deg C): 321.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.05E-017 (Modified Grain method) Subcooled liquid VP: 1.34E-013 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): 0.1242 log Kow used: 2.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8518 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 : 5.81E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.561E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.72 (KowWin est) Log Kaw used: -12.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.344 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9414 Biowin2 (Non-Linear Model) : 0.7023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6002 (weeks-months) Biowin4 (Primary Survey Model) : 3.6125 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2508 Biowin6 (MITI Non-Linear Model): 0.0150 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1936 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): 1.79E-011 Pa (1.34E-013 mm Hg) Log Koa (Koawin est ): 15.344 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68E+005 Octanol/air (Koa) model: 542 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 = 186.6535 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 194.2535 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.688 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.661 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 : 6085 Log Koc: 3.784 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: 2.72 (estimated) Volatilization from Water: Henry LC: 5.81E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.014E+011 hours (8.393E+009 days) Half-Life from Model Lake : 2.197E+012 hours (9.156E+010 days) Removal In Wastewater Treatment: Total removal: 3.90 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.79 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 0.0361 0.833 1000 Water 20.4 900 1000 Soil 79.3 1.8e+003 1000 Sediment 0.256 8.1e+003 0 Persistence Time: 1.03e+003 hr
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