- 2 of 3 defined stereocentres
(1xi)-1,4-Anhydro-2-deoxy-1-(6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-2-yl)-D-erythro-pentitol
CC1(Cc2c(cc([nH]2)C3C[C@@H]([C@H](O3)CO)O)C(=O)C1)C
InChI=1S/C15H21NO4/c1-15(2)5-10-8(12(19)6-15)3-9(16-10)13-4-11(18)14(7-17)20-13/h3,11,13-14,16-18H,4-7H2,1-2H3/t11-,13?,14+/m0/s1
DJXHAOJEKJPRBN-JDZGAICCSA-N
CSID:115277, http://www.chemspider.com/Chemical-Structure.115277.html (accessed 10:44, Apr 20, 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) = 1.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.08 (Adapted Stein & Brown method) Melting Pt (deg C): 169.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.02E-010 (Modified Grain method) Subcooled liquid VP: 2.51E-008 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): 1237 log Kow used: 1.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34042 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.92E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.383E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.31 (KowWin est) Log Kaw used: -15.696 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.006 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4622 Biowin2 (Non-Linear Model) : 0.0230 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5837 (weeks-months) Biowin4 (Primary Survey Model) : 3.4497 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4476 Biowin6 (MITI Non-Linear Model): 0.1878 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3602 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): 3.35E-006 Pa (2.51E-008 mm Hg) Log Koa (Koawin est ): 17.006 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.896 Octanol/air (Koa) model: 2.49E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.97 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.8987 E-12 cm3/molecule-sec Half-Life = 0.306 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.678 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.978 (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 = 0.307 (BCF = 2.026) log Kow used: 1.31 (estimated) Volatilization from Water: Henry LC: 4.92E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.989E+014 hours (8.287E+012 days) Half-Life from Model Lake : 2.17E+015 hours (9.041E+013 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 2.53e-009 7.36 1000 Water 36.3 900 1000 Soil 63.6 1.8e+003 1000 Sediment 0.0839 8.1e+003 0 Persistence Time: 1.13e+003 hr
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