Try beta.chemspider
7-Isothiocyanato-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
CN(C)S(=O)(=O)c1ccc(c2c1non2)N=C=S
InChI=1S/C9H8N4O3S2/c1-13(2)18(14,15)7-4-3-6(10-5-17)8-9(7)12-16-11-8/h3-4H,1-2H3
SUOZAUUDBKHLHQ-UHFFFAOYSA-N
CSID:112795, http://www.chemspider.com/Chemical-Structure.112795.html (accessed 05:38, Apr 26, 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.76 (Adapted Stein & Brown method) Melting Pt (deg C): 180.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.32E-008 (Modified Grain method) Subcooled liquid VP: 1.39E-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): 167.8 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2338.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.402E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (KowWin est) Log Kaw used: -7.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.674 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6122 Biowin2 (Non-Linear Model) : 0.2634 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5709 (weeks-months) Biowin4 (Primary Survey Model) : 3.4375 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1164 Biowin6 (MITI Non-Linear Model): 0.0045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4861 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): 0.000185 Pa (1.39E-006 mm Hg) Log Koa (Koawin est ): 9.674 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0162 Octanol/air (Koa) model: 0.00116 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.369 Mackay model : 0.564 Octanol/air (Koa) model: 0.0848 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.1286 E-12 cm3/molecule-sec Half-Life = 2.591 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 31.089 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.467 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 82.99 Log Koc: 1.919 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 = 1.063 (BCF = 11.56) log Kow used: 2.29 (estimated) Volatilization from Water: Henry LC: 1.01E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.774E+005 hours (4.073E+004 days) Half-Life from Model Lake : 1.066E+007 hours (4.443E+005 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 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 0.0154 62.2 1000 Water 18.5 900 1000 Soil 81.4 1.8e+003 1000 Sediment 0.106 8.1e+003 0 Persistence Time: 1.55e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight