Try beta.chemspider
[4-(Carbamoylamino)-1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid
CCc1cccc2c1[nH]c3c2C(COC3(CC)CC(=O)O)NC(=O)N
InChI=1S/C18H23N3O4/c1-3-10-6-5-7-11-14-12(20-17(19)24)9-25-18(4-2,8-13(22)23)16(14)21-15(10)11/h5-7,12,21H,3-4,8-9H2,1-2H3,(H,22,23)(H3,19,20,24)
FOYLTCVVCSZQDD-UHFFFAOYSA-N
CSID:14760627, http://www.chemspider.com/Chemical-Structure.14760627.html (accessed 16:18, Apr 23, 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) = 1.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.29 (Adapted Stein & Brown method) Melting Pt (deg C): 242.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-012 (Modified Grain method) Subcooled liquid VP: 6.24E-010 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): 148.2 log Kow used: 1.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 743 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Ureas(substituted)-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.433E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.93 (KowWin est) Log Kaw used: -19.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.131 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1792 Biowin2 (Non-Linear Model) : 0.0029 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5048 (weeks-months) Biowin4 (Primary Survey Model) : 3.5033 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0134 Biowin6 (MITI Non-Linear Model): 0.0123 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1708 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): 8.32E-008 Pa (6.24E-010 mm Hg) Log Koa (Koawin est ): 21.131 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 36.1 Octanol/air (Koa) model: 3.32E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 244.3561 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.525 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 787.6 Log Koc: 2.896 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: 1.93 (estimated) Volatilization from Water: Henry LC: 1.54E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.066E+017 hours (2.944E+016 days) Half-Life from Model Lake : 7.708E+018 hours (3.212E+017 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.09 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 3.5e-011 1.05 1000 Water 24.3 900 1000 Soil 75.6 1.8e+003 1000 Sediment 0.0868 8.1e+003 0 Persistence Time: 1.39e+003 hr
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