Try beta.chemspider
- 6 of 6 defined stereocentres
N-[(3S,4R,4aR,5R,6R)-3-(Dichloromethyl)-1,5,6-trihydroxy-3-methyl-8-oxo-4,4a,5,6,7,8-hexahydro-3H-isochromen-4-yl]-L-alaninamide
C[C@@H](C(=O)N[C@@H]1[C@@H]2[C@H]([C@@H](CC(=O)C2=C(O[C@]1(C)C(Cl)Cl)O)O)O)N
InChI=1S/C14H20Cl2N2O6/c1-4(17)11(22)18-10-8-7(5(19)3-6(20)9(8)21)12(23)24-14(10,2)13(15)16/h4,6,8-10,13,20-21,23H,3,17H2,1-2H3,(H,18,22)/t4-,6+,8-,9-,10+,14-/m0/s1
BCAFUXAHPDIYFI-RGBMRXMBSA-N
CSID:65437, http://www.chemspider.com/Chemical-Structure.65437.html (accessed 16:04, May 11, 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) = -3.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 597.68 (Adapted Stein & Brown method) Melting Pt (deg C): 258.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.95E-017 (Modified Grain method) Subcooled liquid VP: 1.04E-014 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): 2.094e+005 log Kow used: -3.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.104E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.56 (KowWin est) Log Kaw used: -20.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.705 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6580 Biowin2 (Non-Linear Model) : 0.0101 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2128 (months ) Biowin4 (Primary Survey Model) : 3.5453 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3733 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6220 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): 1.39E-012 Pa (1.04E-014 mm Hg) Log Koa (Koawin est ): 16.705 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16E+006 Octanol/air (Koa) model: 1.24E+004 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 = 252.0212 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.509 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 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 : 10 Log Koc: 1.000 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: -3.56 (estimated) Volatilization from Water: Henry LC: 1.33E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.618E+018 hours (3.591E+017 days) Half-Life from Model Lake : 9.401E+019 hours (3.917E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.34e-007 0.841 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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