Try beta.chemspider
- Double-bond stereo
4-[(E)-(4-Bromophenyl)diazenyl]-3,5-dimethyl-1H-pyrazole-1-carbodithioic acid
Cc1c(c(n(n1)C(=S)S)C)/N=N/c2ccc(cc2)Br
InChI=1S/C12H11BrN4S2/c1-7-11(8(2)17(16-7)12(18)19)15-14-10-5-3-9(13)4-6-10/h3-6H,1-2H3,(H,18,19)/b15-14+
KDNBVVSEPMVTJE-CCEZHUSRSA-N
CSID:296958, http://www.chemspider.com/Chemical-Structure.296958.html (accessed 05:52, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.79 (Adapted Stein & Brown method) Melting Pt (deg C): 184.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-008 (Modified Grain method) Subcooled liquid VP: 7.85E-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): 0.3298 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.8831 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.37E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.381E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -7.014 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.474 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3356 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8280 (months ) Biowin4 (Primary Survey Model) : 2.9918 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1081 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2892 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): 0.000105 Pa (7.85E-007 mm Hg) Log Koa (Koawin est ): 11.474 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0287 Octanol/air (Koa) model: 0.0731 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.509 Mackay model : 0.696 Octanol/air (Koa) model: 0.854 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.2584 E-12 cm3/molecule-sec Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.853 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.602 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 203.5 Log Koc: 2.309 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 = 1.000 (BCF = 10) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 2.37E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.656E+005 hours (1.94E+004 days) Half-Life from Model Lake : 5.08E+006 hours (2.117E+005 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 0.0193 3.71 1000 Water 8.64 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 7.77 1.3e+004 0 Persistence Time: 2.68e+003 hr
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