Try beta.chemspider
1-(5-Methoxy-1,6,7,8,9,9a-hexahydro-2-oxabenzo[cd]azulen-6-yl)methanamine
COc1ccc2c3c1C(CCCC3CO2)CN
InChI=1S/C14H19NO2/c1-16-11-5-6-12-14-10(8-17-12)4-2-3-9(7-15)13(11)14/h5-6,9-10H,2-4,7-8,15H2,1H3
IYUCMLOTRIBKPG-UHFFFAOYSA-N
CSID:17245028, http://www.chemspider.com/Chemical-Structure.17245028.html (accessed 15:13, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.79 (Adapted Stein & Brown method) Melting Pt (deg C): 115.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.66E-005 (Modified Grain method) Subcooled liquid VP: 0.000207 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): 1194 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 81.001 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-009 atm-m3/mole Group Method: 4.77E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.839E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -7.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.043 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1635 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4421 (weeks-months) Biowin4 (Primary Survey Model) : 3.5716 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5674 Biowin6 (MITI Non-Linear Model): 0.5772 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4822 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): 0.0276 Pa (0.000207 mm Hg) Log Koa (Koawin est ): 10.043 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000109 Octanol/air (Koa) model: 0.00271 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00391 Mackay model : 0.00862 Octanol/air (Koa) model: 0.178 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.6234 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.251 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00627 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4479 Log Koc: 3.651 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 = 1.461 (BCF = 28.9) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 4.77E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.875E+005 hours (7812 days) Half-Life from Model Lake : 2.045E+006 hours (8.523E+004 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 0.0283 2.5 1000 Water 15.4 900 1000 Soil 84.4 1.8e+003 1000 Sediment 0.232 8.1e+003 0 Persistence Time: 1.47e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight