Try beta.chemspider
- 3 of 3 defined stereocentres
(2R)-2-[4-(1,3-Benzodioxol-5-yl)benzyl]-N~4~-hydroxy-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]succinamide
C1[C@H]([C@H](C2=CC=CC=C21)NC(=O)[C@H](CC3=CC=C(C=C3)C4=CC5=C(C=C4)OCO5)CC(=O)NO)O
InChI=1S/C27H26N2O6/c30-22-12-19-3-1-2-4-21(19)26(22)28-27(32)20(14-25(31)29-33)11-16-5-7-17(8-6-16)18-9-10-23-24(13-18)35-15-34-23/h1-10,13,20,22,26,30,33H,11-12,14-15H2,(H,28,32)(H,29,31)/t20-,22-,26+/m1/s1
MJTVUROZTDIMFT-MZEQIWSPSA-N
CSID:8180694, http://www.chemspider.com/Chemical-Structure.8180694.html (accessed 11:19, May 13, 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) = 1.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 765.40 (Adapted Stein & Brown method) Melting Pt (deg C): 336.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.04E-023 (Modified Grain method) Subcooled liquid VP: 1.05E-019 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): 86.66 log Kow used: 1.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3071.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.190E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.26 (KowWin est) Log Kaw used: -21.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.372 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3051 Biowin2 (Non-Linear Model) : 0.0036 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0893 (months ) Biowin4 (Primary Survey Model) : 3.3415 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4148 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5285 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): 1.4E-017 Pa (1.05E-019 mm Hg) Log Koa (Koawin est ): 22.372 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14E+011 Octanol/air (Koa) model: 5.78E+009 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 = 322.2264 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.900 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.095000 E-17 cm3/molecule-sec Half-Life = 0.081 Days (at 7E11 mol/cm3) Half-Life = 1.951 Hrs 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 : 4545 Log Koc: 3.658 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 = 0.274 (BCF = 1.878) log Kow used: 1.26 (estimated) Volatilization from Water: Henry LC: 1.89E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.748E+019 hours (2.812E+018 days) Half-Life from Model Lake : 7.362E+020 hours (3.067E+019 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.00403 0.566 1000 Water 40.2 1.44e+003 1000 Soil 59.7 2.88e+003 1000 Sediment 0.0926 1.3e+004 0 Persistence Time: 1.27e+003 hr
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