Try beta.chemspider
- Double-bond stereo
Methyl 4-nitrobenzyl cyanocarbonodithioimidate
CS/C(=N\C#N)/SCc1ccc(cc1)[N+](=O)[O-]
InChI=1S/C10H9N3O2S2/c1-16-10(12-7-11)17-6-8-2-4-9(5-3-8)13(14)15/h2-5H,6H2,1H3/b12-10+
WXXKAPBGIGUELZ-ZRDIBKRKSA-N
CSID:721247, http://www.chemspider.com/Chemical-Structure.721247.html (accessed 19:03, Jul 6, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.29 (Adapted Stein & Brown method) Melting Pt (deg C): 153.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-007 (Modified Grain method) Subcooled liquid VP: 3.52E-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): 2.996 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.576 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.71E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.996E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -7.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.491 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3152 Biowin2 (Non-Linear Model) : 0.0357 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4388 (weeks-months) Biowin4 (Primary Survey Model) : 3.3537 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2931 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1534 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): 0.000469 Pa (3.52E-006 mm Hg) Log Koa (Koawin est ): 11.491 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00639 Octanol/air (Koa) model: 0.076 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.188 Mackay model : 0.338 Octanol/air (Koa) model: 0.859 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.3515 E-12 cm3/molecule-sec Half-Life = 0.866 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.392 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.263 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4099 Log Koc: 3.613 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 = 2.375 (BCF = 237.1) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 7.71E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.242E+006 hours (5.173E+004 days) Half-Life from Model Lake : 1.354E+007 hours (5.644E+005 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 0.00704 20.8 1000 Water 11 900 1000 Soil 86.4 1.8e+003 1000 Sediment 2.54 8.1e+003 0 Persistence Time: 1.87e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight