Try beta.chemspider
2,2'-{[(4-Carbamoylphenyl)arsinediyl]disulfanediyl}diacetic acid
c1cc(ccc1C(=O)N)[As](SCC(=O)O)SCC(=O)O
InChI=1S/C11H12AsNO5S2/c13-11(18)7-1-3-8(4-2-7)12(19-5-9(14)15)20-6-10(16)17/h1-4H,5-6H2,(H2,13,18)(H,14,15)(H,16,17)
YBQWEUNEYYXYOI-UHFFFAOYSA-N
CSID:10296, http://www.chemspider.com/Chemical-Structure.10296.html (accessed 04:38, Apr 27, 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) = -0.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.38 (Adapted Stein & Brown method) Melting Pt (deg C): 259.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.12E-013 (Modified Grain method) Subcooled liquid VP: 7.65E-011 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): 1.387e+004 log Kow used: -0.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45834 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.587E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9235 Biowin2 (Non-Linear Model) : 0.8360 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0405 (weeks ) Biowin4 (Primary Survey Model) : 4.2800 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2104 Biowin6 (MITI Non-Linear Model): 0.0204 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3120 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): 1.02E-008 Pa (7.65E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 294 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.7453 E-12 cm3/molecule-sec Half-Life = 0.679 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.152 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 466.3 Log Koc: 2.669 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 = 0.500 (BCF = 3.162) log Kow used: -0.60 (estimated) Volatilization from Water: Henry LC: 7.59E-018 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.499E+014 hours (6.245E+012 days) Half-Life from Model Lake : 1.635E+015 hours (6.813E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.67e-006 16.3 1000 Water 38.9 360 1000 Soil 61.1 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 580 hr
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