- Double-bond stereo
- 1 of 1 defined stereocentres
(9Z)-N,N-Dimethyl-9-[(2R)-2-methyl-2,3-dihydro-1H-benzo[f]thiochromen-1-ylidene]-7-nitro-9H-thioxanthen-2-amine
C[C@H]\1CSc2ccc3ccccc3c2/C1=C\4/c5cc(ccc5Sc6c4cc(cc6)[N+](=O)[O-])N(C)C
InChI=1S/C29H24N2O2S2/c1-17-16-34-26-11-8-18-6-4-5-7-21(18)29(26)27(17)28-22-14-19(30(2)3)9-12-24(22)35-25-13-10-20(31(32)33)15-23(25)28/h4-15,17H,16H2,1-3H3/b28-27-/t17-/m0/s1
VIMHWKGNECUCRZ-MACCWIEESA-N
CSID:10001804, http://www.chemspider.com/Chemical-Structure.10001804.html (accessed 20:28, Dec 3, 2023)
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) = 8.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 644.70 (Adapted Stein & Brown method) Melting Pt (deg C): 280.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.48E-015 (Modified Grain method) Subcooled liquid VP: 4.94E-012 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): 9.872e-007 log Kow used: 8.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.1767e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.951E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.64 (KowWin est) Log Kaw used: -12.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.648 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0008 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6773 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7348 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.9058 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9173 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): 6.59E-010 Pa (4.94E-012 mm Hg) Log Koa (Koawin est ): 20.648 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.55E+003 Octanol/air (Koa) model: 1.09E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 364.4525 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.131 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1965.599854 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 0.840 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.166E+007 Log Koc: 7.962 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 = 2.558 (BCF = 361.1) log Kow used: 8.64 (estimated) Volatilization from Water: Henry LC: 2.4E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.437E+010 hours (2.265E+009 days) Half-Life from Model Lake : 5.931E+011 hours (2.471E+010 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 6.17e-005 0.0137 1000 Water 0.753 4.32e+003 1000 Soil 39.3 8.64e+003 1000 Sediment 60 3.89e+004 0 Persistence Time: 1.06e+004 hr
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