Try beta.chemspider
- Charge
5-[({3-[(Ethylcarbamothioyl)amino]phenyl}sulfonyl)amino]-3,4-dihydro-2H-pyrrolium
O=S(=O)(N\C1=[NH+]\CCC1)c2cccc(NC(=S)NCC)c2
InChI=1S/C13H18N4O2S2/c1-2-14-13(20)16-10-5-3-6-11(9-10)21(18,19)17-12-7-4-8-15-12/h3,5-6,9H,2,4,7-8H2,1H3,(H,15,17)(H2,14,16,20)/p+1
OIBXUGFGSWIPMR-UHFFFAOYSA-O
CSID:6075549, http://www.chemspider.com/Chemical-Structure.6075549.html (accessed 22:43, Jun 15, 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) = 2.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.30 (Adapted Stein & Brown method) Melting Pt (deg C): 203.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-009 (Modified Grain method) Subcooled liquid VP: 8.12E-008 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): 131.4 log Kow used: 2.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5055 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.399E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.13 (KowWin est) Log Kaw used: -10.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.168 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8023 Biowin2 (Non-Linear Model) : 0.7436 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4236 (weeks-months) Biowin4 (Primary Survey Model) : 3.5822 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0095 Biowin6 (MITI Non-Linear Model): 0.0125 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5271 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): 1.08E-005 Pa (8.12E-008 mm Hg) Log Koa (Koawin est ): 12.168 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.277 Octanol/air (Koa) model: 0.361 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.909 Mackay model : 0.957 Octanol/air (Koa) model: 0.967 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.5175 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.537 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 831.5 Log Koc: 2.920 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 = 0.936 (BCF = 8.636) log Kow used: 2.13 (estimated) Volatilization from Water: Henry LC: 2.24E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.722E+008 hours (1.968E+007 days) Half-Life from Model Lake : 5.152E+009 hours (2.147E+008 days) Removal In Wastewater Treatment: Total removal: 2.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.29 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 0.000323 3.07 1000 Water 20.8 900 1000 Soil 79.1 1.8e+003 1000 Sediment 0.0946 8.1e+003 0 Persistence Time: 1.48e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight