N'-(Bicyclo[2.2.1]hept-2-ylidene)benzenesulfonohydrazide
O=S(=O)(NN=C1CC2CCC1C2)c3ccccc3 CopyCopied
InChI=1S/C13H16N2O2S/c16-18(17,12-4-2-1-3-5-12)15-14-13-9-10-6-7-11(13)8-10/h1-5,10-11,15H,6-9H2 CopyCopied
VGQTXZFAKZVDOD-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
NCI60_024619 [DBID]
NSC670160 [DBID]
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.40 (Adapted Stein & Brown method) Melting Pt (deg C): 145.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.06E-007 (Modified Grain method) Subcooled liquid VP: 1.34E-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): 16.4 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.0252 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.709E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -4.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.919 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7498 Biowin2 (Non-Linear Model) : 0.7416 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6370 (weeks-months) Biowin4 (Primary Survey Model) : 3.4712 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0706 Biowin6 (MITI Non-Linear Model): 0.0215 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1760 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): 0.00179 Pa (1.34E-005 mm Hg) Log Koa (Koawin est ): 7.919 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00168 Octanol/air (Koa) model: 2.04E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0572 Mackay model : 0.118 Octanol/air (Koa) model: 0.00163 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.6661 E-12 cm3/molecule-sec Half-Life = 1.605 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.254 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0878 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.102E+004 Log Koc: 4.323 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 = 2.076 (BCF = 119.1) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 1.2E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 794.9 hours (33.12 days) Half-Life from Model Lake : 8808 hours (367 days) Removal In Wastewater Treatment: Total removal: 15.84 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.885 38.5 1000 Water 16.6 900 1000 Soil 80.9 1.8e+003 1000 Sediment 1.56 8.1e+003 0 Persistence Time: 1.17e+003 hr
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