Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(1S,2Z,5R)-2-{1-[(2-Aminophenyl)amino]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one
O=C2\C(=C(/Nc1ccccc1N)C)[C@H]3[C@@H](C2)C3(C)C
InChI=1S/C16H20N2O/c1-9(18-12-7-5-4-6-11(12)17)14-13(19)8-10-15(14)16(10,2)3/h4-7,10,15,18H,8,17H2,1-3H3/b14-9+/t10-,15-/m1/s1
HWHNCCMCOLZUAA-GGHFEUGWSA-N
CSID:5424049, http://www.chemspider.com/Chemical-Structure.5424049.html (accessed 13:31, Apr 24, 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) = 2.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.38 (Adapted Stein & Brown method) Melting Pt (deg C): 150.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.67E-007 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 92.22 log Kow used: 2.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.586 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.440E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.78 (KowWin est) Log Kaw used: -10.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.959 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0191 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1282 (months ) Biowin4 (Primary Survey Model) : 3.0855 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1018 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1072 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): 0.00169 Pa (1.27E-005 mm Hg) Log Koa (Koawin est ): 12.959 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00177 Octanol/air (Koa) model: 2.23 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0601 Mackay model : 0.124 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 236.9660 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.542 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.0921 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1661 Log Koc: 3.220 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 = 1.440 (BCF = 27.56) log Kow used: 2.78 (estimated) Volatilization from Water: Henry LC: 1.62E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.786E+008 hours (2.411E+007 days) Half-Life from Model Lake : 6.313E+009 hours (2.63E+008 days) Removal In Wastewater Treatment: Total removal: 4.20 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.09 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 9.27e-006 0.839 1000 Water 12 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 0.182 1.3e+004 0 Persistence Time: 2.57e+003 hr
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