Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(4Z)-7-[(1S,2S,5R)-5-(4-Biphenylylmethoxy)-2-(4-morpholinyl)-3-oxocyclopentyl]-4-heptenoic acid
O=C4[C@@H](N1CCOCC1)[C@@H]([C@H](OCc3ccc(c2ccccc2)cc3)C4)CC\C=C/CCC(=O)O
InChI=1S/C29H35NO5/c31-26-20-27(35-21-22-12-14-24(15-13-22)23-8-4-3-5-9-23)25(10-6-1-2-7-11-28(32)33)29(26)30-16-18-34-19-17-30/h1-5,8-9,12-15,25,27,29H,6-7,10-11,16-21H2,(H,32,33)/b2-1-/t25-,27-,29+/m1/s1
IOFUFYLETVNNRF-FKQKSGFWSA-N
CSID:8045343, http://www.chemspider.com/Chemical-Structure.8045343.html (accessed 05:30, Jun 5, 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) = 1.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 712.05 (Adapted Stein & Brown method) Melting Pt (deg C): 337.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-017 (Modified Grain method) Subcooled liquid VP: 7.93E-014 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): 0.4548 log Kow used: 1.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.131 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.78E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.054E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.49 (KowWin est) Log Kaw used: -15.557 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.047 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1722 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2357 (months ) Biowin4 (Primary Survey Model) : 3.2194 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1275 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1312 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): 1.06E-011 Pa (7.93E-014 mm Hg) Log Koa (Koawin est ): 17.047 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.84E+005 Octanol/air (Koa) model: 2.74E+004 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 = 270.3835 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 277.9835 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 28.482 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 27.703 Min (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 = 126.941 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 82.512 Min (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 : 6655 Log Koc: 3.823 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: 1.49 (estimated) Volatilization from Water: Henry LC: 6.78E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.887E+014 hours (7.863E+012 days) Half-Life from Model Lake : 2.059E+015 hours (8.578E+013 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 0.00192 0.655 1000 Water 35.2 1.44e+003 1000 Soil 64.7 2.88e+003 1000 Sediment 0.0899 1.3e+004 0 Persistence Time: 1.43e+003 hr
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