Try beta.chemspider
- Charge
- 4 of 4 defined stereocentres
(1R,2S,3R,4R)-3-{[4-(5-Methyl-2-furyl)phenyl]carbamoyl}bicyclo[2.2.1]hept-5-ene-2-carboxylate
Cc1ccc(o1)c2ccc(cc2)NC(=O)[C@@H]3[C@@H]4C[C@@H]([C@@H]3C(=O)[O-])C=C4
InChI=1S/C20H19NO4/c1-11-2-9-16(25-11)12-5-7-15(8-6-12)21-19(22)17-13-3-4-14(10-13)18(17)20(23)24/h2-9,13-14,17-18H,10H2,1H3,(H,21,22)(H,23,24)/p-1/t13-,14-,17+,18-/m0/s1
FKSLNBYCLBTOCK-ZZCKCESHSA-M
CSID:10078744, http://www.chemspider.com/Chemical-Structure.10078744.html (accessed 13:33, May 4, 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) = 3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.49 (Adapted Stein & Brown method) Melting Pt (deg C): 234.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.26E-012 (Modified Grain method) Subcooled liquid VP: 1.69E-009 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): 3.408 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8614 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.63E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.206E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -12.829 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.739 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9244 Biowin2 (Non-Linear Model) : 0.8937 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6892 (weeks-months) Biowin4 (Primary Survey Model) : 3.8835 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1889 Biowin6 (MITI Non-Linear Model): 0.0123 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5986 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): 2.25E-007 Pa (1.69E-009 mm Hg) Log Koa (Koawin est ): 16.739 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.3 Octanol/air (Koa) model: 1.35E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 163.6441 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.784 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4762 Log Koc: 3.678 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: 3.91 (estimated) Volatilization from Water: Henry LC: 3.63E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.963E+011 hours (1.234E+010 days) Half-Life from Model Lake : 3.232E+012 hours (1.347E+011 days) Removal In Wastewater Treatment: Total removal: 26.13 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 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 2.16e-005 0.733 1000 Water 11.1 900 1000 Soil 86.8 1.8e+003 1000 Sediment 2.11 8.1e+003 0 Persistence Time: 1.88e+003 hr
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