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1-(3-Methyl-3,7,8,9-tetrahydropyrano[3,2-e]indol-1-yl)-2-propanamine
CC(CC1=CN(C2=C1C3=C(C=C2)OCCC3)C)N
InChI=1S/C15H20N2O/c1-10(16)8-11-9-17(2)13-5-6-14-12(15(11)13)4-3-7-18-14/h5-6,9-10H,3-4,7-8,16H2,1-2H3
HPEOSNKVEAJRAK-UHFFFAOYSA-N
CSID:8306581, http://www.chemspider.com/Chemical-Structure.8306581.html (accessed 10:13, Apr 26, 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) = 3.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.22 (Adapted Stein & Brown method) Melting Pt (deg C): 134.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76E-006 (Modified Grain method) Subcooled liquid VP: 3.49E-005 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): 444.7 log Kow used: 3.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 83.049 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.995E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.24 (KowWin est) Log Kaw used: -8.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.470 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0263 Biowin2 (Non-Linear Model) : 0.9829 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4758 (weeks-months) Biowin4 (Primary Survey Model) : 3.4786 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1166 Biowin6 (MITI Non-Linear Model): 0.0490 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0965 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): 0.00465 Pa (3.49E-005 mm Hg) Log Koa (Koawin est ): 11.470 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000645 Octanol/air (Koa) model: 0.0724 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0228 Mackay model : 0.049 Octanol/air (Koa) model: 0.853 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 256.8213 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.986 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0359 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.906E+004 Log Koc: 4.463 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 = 1.793 (BCF = 62.11) log Kow used: 3.24 (estimated) Volatilization from Water: Henry LC: 1.44E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.355E+006 hours (2.648E+005 days) Half-Life from Model Lake : 6.933E+007 hours (2.889E+006 days) Removal In Wastewater Treatment: Total removal: 8.33 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.19 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 0.00109 1 1000 Water 12.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.483 8.1e+003 0 Persistence Time: 1.78e+003 hr
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