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N-(2-Cyanoethyl)-N,N-dimethyl-3-[(3-methyl-1,1-dioxido-4-sulfotetrahydro-3-thiophenyl)amino]-3-oxo-1-propanaminium
CC1(CS(=O)(=O)CC1S(=O)(=O)O)NC(=O)CC[N+](C)(C)CCC#N
InChI=1S/C13H23N3O6S2/c1-13(10-23(18,19)9-11(13)24(20,21)22)15-12(17)5-8-16(2,3)7-4-6-14/h11H,4-5,7-10H2,1-3H3,(H-,15,17,20,21,22)/p+1
HRIQLBYVUXKAIQ-UHFFFAOYSA-O
CSID:3052051, http://www.chemspider.com/Chemical-Structure.3052051.html (accessed 18:46, May 21, 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) = -8.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 766.68 (Adapted Stein & Brown method) Melting Pt (deg C): 337.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-022 (Modified Grain method) Subcooled liquid VP: 6.31E-019 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): 1e+006 log Kow used: -8.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 1.52E-032 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.059E-029 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -8.43 (KowWin est) Log Kaw used: -30.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.777 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0071 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1978 (months ) Biowin4 (Primary Survey Model) : 3.4599 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0817 Biowin6 (MITI Non-Linear Model): 0.0097 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8391 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): 8.41E-017 Pa (6.31E-019 mm Hg) Log Koa (Koawin est ): 21.777 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.57E+010 Octanol/air (Koa) model: 1.47E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.6835 E-12 cm3/molecule-sec Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.225 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 : 14.72 Log Koc: 1.168 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: -8.43 (estimated) Volatilization from Water: Henry LC: 1.52E-032 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.533E+028 hours (3.139E+027 days) Half-Life from Model Lake : 8.218E+029 hours (3.424E+028 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 7.25e-013 4.45 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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