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3-Cyclohexyl-6-(2-methyl-2-propanyl)-3,4-dihydro-2H-1,3-benzoxazine
CC(C)(C)c1ccc2c(c1)CN(CO2)C3CCCCC3
InChI=1S/C18H27NO/c1-18(2,3)15-9-10-17-14(11-15)12-19(13-20-17)16-7-5-4-6-8-16/h9-11,16H,4-8,12-13H2,1-3H3
FJJNDVRACQEKCJ-UHFFFAOYSA-N
CSID:197566, http://www.chemspider.com/Chemical-Structure.197566.html (accessed 21:32, Jun 3, 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) = 5.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.00 (Adapted Stein & Brown method) Melting Pt (deg C): 119.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-005 (Modified Grain method) Subcooled liquid VP: 0.000106 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): 1.469 log Kow used: 5.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.8447 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.43E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.012E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.95 (KowWin est) Log Kaw used: -3.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.604 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3601 Biowin2 (Non-Linear Model) : 0.0710 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0699 (months ) Biowin4 (Primary Survey Model) : 3.0889 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1777 Biowin6 (MITI Non-Linear Model): 0.0521 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6080 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): 0.0141 Pa (0.000106 mm Hg) Log Koa (Koawin est ): 9.604 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000212 Octanol/air (Koa) model: 0.000986 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00761 Mackay model : 0.0167 Octanol/air (Koa) model: 0.0731 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.9645 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.662 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0122 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9580 Log Koc: 3.981 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 = 3.883 (BCF = 7643) log Kow used: 5.95 (estimated) Volatilization from Water: Henry LC: 5.43E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 180 hours (7.499 days) Half-Life from Model Lake : 2102 hours (87.59 days) Removal In Wastewater Treatment: Total removal: 91.93 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.16 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0173 1.32 1000 Water 3.2 1.44e+003 1000 Soil 38 2.88e+003 1000 Sediment 58.8 1.3e+004 0 Persistence Time: 3.65e+003 hr
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