- Double-bond stereo
(2Z)-1,3,3-Trimethyl-2-[(2E,4E,6E)-7-phenyl-2,4,6-heptatrien-1-ylidene]indoline
CC\1(c2ccccc2N(/C1=C\C=C\C=C\C=C\c3ccccc3)C)C
InChI=1S/C24H25N/c1-24(2)21-17-12-13-18-22(21)25(3)23(24)19-11-6-4-5-8-14-20-15-9-7-10-16-20/h4-19H,1-3H3/b5-4+,11-6+,14-8+,23-19-
SBUXCRPLMVVLIX-MKCIXJMDSA-N
CSID:5008569, http://www.chemspider.com/Chemical-Structure.5008569.html (accessed 03:31, Apr 18, 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) = 7.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.58 (Adapted Stein & Brown method) Melting Pt (deg C): 162.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.36E-008 (Modified Grain method) Subcooled liquid VP: 1.4E-006 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): 0.00178 log Kow used: 7.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0086829 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.297E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.82 (KowWin est) Log Kaw used: -3.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.072 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3305 Biowin2 (Non-Linear Model) : 0.0221 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0306 (months ) Biowin4 (Primary Survey Model) : 2.9387 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1608 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9671 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): 0.000187 Pa (1.4E-006 mm Hg) Log Koa (Koawin est ): 11.072 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0161 Octanol/air (Koa) model: 0.029 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.367 Mackay model : 0.563 Octanol/air (Koa) model: 0.699 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.9282 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.544 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.530001 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.612 Hrs Fraction sorbed to airborne particulates (phi): 0.465 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.081E+006 Log Koc: 6.034 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 = 3.689 (BCF = 4886) log Kow used: 7.82 (estimated) Volatilization from Water: Henry LC: 1.37E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 79.18 hours (3.299 days) Half-Life from Model Lake : 1016 hours (42.31 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.00771 0.768 1000 Water 1.42 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.6 1.3e+004 0 Persistence Time: 4.68e+003 hr
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