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- Double-bond stereo
1,1'-[(E)-1-Nitro-2-(octylsulfanyl)-1,2-ethenediyl]dibenzene
CCCCCCCCS/C(=C(\c1ccccc1)/[N+](=O)[O-])/c2ccccc2
InChI=1S/C22H27NO2S/c1-2-3-4-5-6-13-18-26-22(20-16-11-8-12-17-20)21(23(24)25)19-14-9-7-10-15-19/h7-12,14-17H,2-6,13,18H2,1H3/b22-21+
ZWVPPPPGXSWZGV-QURGRASLSA-N
CSID:1295877, http://www.chemspider.com/Chemical-Structure.1295877.html (accessed 05:59, Jun 13, 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) = 7.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.87 (Adapted Stein & Brown method) Melting Pt (deg C): 182.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.02E-009 (Modified Grain method) Subcooled liquid VP: 1.32E-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): 0.0006259 log Kow used: 7.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00085259 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.04E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.346E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.60 (KowWin est) Log Kaw used: -5.782 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.382 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9362 Biowin2 (Non-Linear Model) : 0.9610 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7249 (weeks-months) Biowin4 (Primary Survey Model) : 3.5935 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0413 Biowin6 (MITI Non-Linear Model): 0.0196 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1028 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): 1.76E-005 Pa (1.32E-007 mm Hg) Log Koa (Koawin est ): 13.382 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.17 Octanol/air (Koa) model: 5.92 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.86 Mackay model : 0.932 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.8385 E-12 cm3/molecule-sec Half-Life = 0.239 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.863 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.520000 E-17 cm3/molecule-sec Half-Life = 0.455 Days (at 7E11 mol/cm3) Half-Life = 10.914 Hrs Fraction sorbed to airborne particulates (phi): 0.896 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.805E+006 Log Koc: 6.764 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 = 2.493 (BCF = 311.5) log Kow used: 7.60 (estimated) Volatilization from Water: Henry LC: 4.04E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.786E+004 hours (1161 days) Half-Life from Model Lake : 3.041E+005 hours (1.267E+004 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.0454 3.75 1000 Water 1.91 900 1000 Soil 30.4 1.8e+003 1000 Sediment 67.6 8.1e+003 0 Persistence Time: 3.22e+003 hr
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