- 2 of 2 defined stereocentres
N-(Benzyloxy)-N-[(3S,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl]acetamide
CC(=O)N([C@H]1c2cc(ccc2OC([C@H]1O)(C)C)C#N)OCc3ccccc3
InChI=1S/C21H22N2O4/c1-14(24)23(26-13-15-7-5-4-6-8-15)19-17-11-16(12-22)9-10-18(17)27-21(2,3)20(19)25/h4-11,19-20,25H,13H2,1-3H3/t19-,20-/m0/s1
RHFUXPCCELGMFC-PMACEKPBSA-N
CSID:115785, http://www.chemspider.com/Chemical-Structure.115785.html (accessed 16:02, Mar 29, 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) = 2.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.67 (Adapted Stein & Brown method) Melting Pt (deg C): 223.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.85E-013 (Modified Grain method) Subcooled liquid VP: 3.77E-011 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): 22.43 log Kow used: 2.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.263 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.126E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.43 (KowWin est) Log Kaw used: -16.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.474 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1149 Biowin2 (Non-Linear Model) : 0.9972 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2188 (months ) Biowin4 (Primary Survey Model) : 3.3119 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1317 Biowin6 (MITI Non-Linear Model): 0.0169 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0939 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): 5.03E-009 Pa (3.77E-011 mm Hg) Log Koa (Koawin est ): 18.474 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 597 Octanol/air (Koa) model: 7.31E+005 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 = 64.7908 E-12 cm3/molecule-sec Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.981 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4222 Log Koc: 3.625 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 = 1.172 (BCF = 14.87) log Kow used: 2.43 (estimated) Volatilization from Water: Henry LC: 2.21E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.071E+014 hours (2.113E+013 days) Half-Life from Model Lake : 5.532E+015 hours (2.305E+014 days) Removal In Wastewater Treatment: Total removal: 2.91 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.81 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 4.52e-007 3.96 1000 Water 15.6 1.44e+003 1000 Soil 84.3 2.88e+003 1000 Sediment 0.117 1.3e+004 0 Persistence Time: 2.31e+003 hr
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