Try beta.chemspider
1-(3-Bromo-5-methoxy-1,6,7,8,9,9a-hexahydro-2-oxabenzo[cd]azulen-6-yl)methanamine
COc1cc(c2c3c1C(CCCC3CO2)CN)Br
InChI=1S/C14H18BrNO2/c1-17-11-5-10(15)14-13-9(7-18-14)4-2-3-8(6-16)12(11)13/h5,8-9H,2-4,6-7,16H2,1H3
IKKCIFAOANLPEY-UHFFFAOYSA-N
CSID:17245030, http://www.chemspider.com/Chemical-Structure.17245030.html (accessed 13:39, Jun 14, 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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.58 (Adapted Stein & Brown method) Melting Pt (deg C): 138.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77E-006 (Modified Grain method) Subcooled liquid VP: 3.82E-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): 73.95 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.398 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.68E-010 atm-m3/mole Group Method: 1.99E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.539E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (KowWin est) Log Kaw used: -7.634 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.334 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0156 Biowin2 (Non-Linear Model) : 0.9749 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1317 (months ) Biowin4 (Primary Survey Model) : 3.3042 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4913 Biowin6 (MITI Non-Linear Model): 0.3579 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5776 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): 0.00509 Pa (3.82E-005 mm Hg) Log Koa (Koawin est ): 11.334 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000589 Octanol/air (Koa) model: 0.053 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0208 Mackay model : 0.045 Octanol/air (Koa) model: 0.809 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.9482 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.547 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0329 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7406 Log Koc: 3.870 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 = 2.146 (BCF = 140) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 1.99E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.199E+005 hours (2.166E+004 days) Half-Life from Model Lake : 5.671E+006 hours (2.363E+005 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 0.0087 3.09 1000 Water 9.4 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 1.34 1.3e+004 0 Persistence Time: 2.66e+003 hr
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