Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
Methyl (5Z)-7-[(1R,2R,5S)-5-(benzyloxy)-2-(4-morpholinyl)-3-oxocyclopentyl]-5-heptenoate
COC(=O)CCC/C=C\C[C@H]1[C@H](CC(=O)[C@@H]1N2CCOCC2)OCc3ccccc3
InChI=1S/C24H33NO5/c1-28-23(27)12-8-3-2-7-11-20-22(30-18-19-9-5-4-6-10-19)17-21(26)24(20)25-13-15-29-16-14-25/h2,4-7,9-10,20,22,24H,3,8,11-18H2,1H3/b7-2-/t20-,22-,24+/m0/s1
PVCQTYFGMDYGPQ-KPVLPOCJSA-N
CSID:4947820, http://www.chemspider.com/Chemical-Structure.4947820.html (accessed 11:17, 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.10 (Adapted Stein & Brown method) Melting Pt (deg C): 214.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.07E-010 (Modified Grain method) Subcooled liquid VP: 2.16E-008 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): 45.34 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 659.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.83E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.496E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -11.937 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.147 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0412 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1485 (months ) Biowin4 (Primary Survey Model) : 3.1524 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1873 Biowin6 (MITI Non-Linear Model): 0.0151 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8440 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-006 Pa (2.16E-008 mm Hg) Log Koa (Koawin est ): 15.147 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04 Octanol/air (Koa) model: 344 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.974 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 266.9065 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 274.5065 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 28.853 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.054 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): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 942.5 Log Koc: 2.974 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.016E-002 L/mol-sec Kb Half-Life at pH 8: 266.000 days Kb Half-Life at pH 7: 7.283 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.771 (BCF = 59.08) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 2.83E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.217E+010 hours (1.757E+009 days) Half-Life from Model Lake : 4.601E+011 hours (1.917E+010 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 8.27e-006 0.661 1000 Water 9.9 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.412 1.3e+004 0 Persistence Time: 2.76e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight