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- Double-bond stereo
(E)-N-[4-(Adamantan-1-yl)phenyl]-1-[4-(3-methylbutoxy)phenyl]methanimine
CC(C)CCOc1ccc(cc1)/C=N/c2ccc(cc2)C34CC5CC(C3)CC(C5)C4
InChI=1S/C28H35NO/c1-20(2)11-12-30-27-9-3-21(4-10-27)19-29-26-7-5-25(6-8-26)28-16-22-13-23(17-28)15-24(14-22)18-28/h3-10,19-20,22-24H,11-18H2,1-2H3/b29-19+
DRDBYUFZTMNUGV-VUTHCHCSSA-N
CSID:2869242, http://www.chemspider.com/Chemical-Structure.2869242.html (accessed 14:36, 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) = 8.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.65 (Adapted Stein & Brown method) Melting Pt (deg C): 188.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-009 (Modified Grain method) Subcooled liquid VP: 1.13E-007 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): 9.37e-005 log Kow used: 8.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6107e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.19E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.246E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.79 (KowWin est) Log Kaw used: -3.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.838 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5043 Biowin2 (Non-Linear Model) : 0.1026 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0415 (months ) Biowin4 (Primary Survey Model) : 3.1920 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0409 Biowin6 (MITI Non-Linear Model): 0.0135 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9252 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): 1.51E-005 Pa (1.13E-007 mm Hg) Log Koa (Koawin est ): 11.838 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.199 Octanol/air (Koa) model: 0.169 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.878 Mackay model : 0.941 Octanol/air (Koa) model: 0.931 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.5877 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.957 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.385E+007 Log Koc: 7.731 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 = 2.361 (BCF = 229.8) log Kow used: 8.79 (estimated) Volatilization from Water: Henry LC: 2.19E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 55.62 hours (2.318 days) Half-Life from Model Lake : 774.8 hours (32.28 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0319 3.91 1000 Water 1.36 1.44e+003 1000 Soil 31.7 2.88e+003 1000 Sediment 67 1.3e+004 0 Persistence Time: 4.87e+003 hr
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