Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
Butyl (3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-6-heptenoate
O=C(OCCCC)C[C@H](O)C[C@H](O)/C=C/c1c(c3ccccc3nc1C2CC2)c4ccc(F)cc4
InChI=1S/C29H32FNO4/c1-2-3-16-35-27(34)18-23(33)17-22(32)14-15-25-28(19-10-12-21(30)13-11-19)24-6-4-5-7-26(24)31-29(25)20-8-9-20/h4-7,10-15,20,22-23,32-33H,2-3,8-9,16-18H2,1H3/b15-14+/t22-,23-/m1/s1
HJFRYZIZUJGBJV-VGKGJIMCSA-N
CSID:8452794, http://www.chemspider.com/Chemical-Structure.8452794.html (accessed 05:02, May 9, 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) = 6.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.98 (Adapted Stein & Brown method) Melting Pt (deg C): 267.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.99E-017 (Modified Grain method) Subcooled liquid VP: 9.18E-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): 0.002383 log Kow used: 6.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21159 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.41E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.248E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.58 (KowWin est) Log Kaw used: -13.519 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.099 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3649 Biowin2 (Non-Linear Model) : 0.0038 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4205 (weeks-months) Biowin4 (Primary Survey Model) : 3.8606 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2287 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5575 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): 1.22E-012 Pa (9.18E-015 mm Hg) Log Koa (Koawin est ): 20.099 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.45E+006 Octanol/air (Koa) model: 3.08E+007 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 = 100.0417 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 107.6417 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.283 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.192 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 1.959E+005 Log Koc: 5.292 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.656E-002 L/mol-sec Kb Half-Life at pH 8: 92.679 days Kb Half-Life at pH 7: 2.537 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.718 (BCF = 5227) log Kow used: 6.58 (estimated) Volatilization from Water: Henry LC: 7.41E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.727E+012 hours (7.195E+010 days) Half-Life from Model Lake : 1.884E+013 hours (7.849E+011 days) Removal In Wastewater Treatment: Total removal: 93.54 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.76 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 0.0225 1.57 1000 Water 2.49 900 1000 Soil 31.7 1.8e+003 1000 Sediment 65.8 8.1e+003 0 Persistence Time: 2.97e+003 hr
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