Try beta.chemspider
- 1 of 1 defined stereocentres
(4R)-2-Amino-4-[4-(benzyloxy)phenyl]-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
c1ccc(cc1)COc2ccc(cc2)[C@@H]3C(=C(OC4=C3C(=O)CCC4)N)C#N
InChI=1S/C23H20N2O3/c24-13-18-21(22-19(26)7-4-8-20(22)28-23(18)25)16-9-11-17(12-10-16)27-14-15-5-2-1-3-6-15/h1-3,5-6,9-12,21H,4,7-8,14,25H2/t21-/m1/s1
XLTDDJOCUIZNMZ-OAQYLSRUSA-N
CSID:894699, http://www.chemspider.com/Chemical-Structure.894699.html (accessed 15:00, Jun 16, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.76 (Adapted Stein & Brown method) Melting Pt (deg C): 233.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-011 (Modified Grain method) Subcooled liquid VP: 1.87E-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): 46.87 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 103.76 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.45E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.098E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -11.740 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.930 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0052 Biowin2 (Non-Linear Model) : 0.9855 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1761 (months ) Biowin4 (Primary Survey Model) : 3.2700 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0912 Biowin6 (MITI Non-Linear Model): 0.0134 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5472 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): 2.49E-007 Pa (1.87E-009 mm Hg) Log Koa (Koawin est ): 14.930 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12 Octanol/air (Koa) model: 209 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 = 175.4107 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.732 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.450625 E-17 cm3/molecule-sec Half-Life = 0.154 Days (at 7E11 mol/cm3) Half-Life = 3.691 Hrs 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 : 7759 Log Koc: 3.890 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 = 1.760 (BCF = 57.48) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 4.45E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.539E+010 hours (1.058E+009 days) Half-Life from Model Lake : 2.77E+011 hours (1.154E+010 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 0.000162 1.05 1000 Water 9.99 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.396 1.3e+004 0 Persistence Time: 2.74e+003 hr
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