Try beta.chemspider
- Charge
(4Z)-N-(2-{[(4-Chlorophenyl)carbamoyl]oxy}ethyl)-1-phenyl-2-thioxo-1,3-diazaspiro[4.5]decan-4-iminium
Clc1ccc(cc1)NC(=O)OCC/[NH+]=C3\NC(=S)N(c2ccccc2)C34CCCCC4
InChI=1S/C23H25ClN4O2S/c24-17-9-11-18(12-10-17)26-22(29)30-16-15-25-20-23(13-5-2-6-14-23)28(21(31)27-20)19-7-3-1-4-8-19/h1,3-4,7-12H,2,5-6,13-16H2,(H,26,29)(H,25,27,31)/p+1
SRTVJUYPGCUXGZ-UHFFFAOYSA-O
CSID:5367062, http://www.chemspider.com/Chemical-Structure.5367062.html (accessed 17:14, 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) = 2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 750.05 (Adapted Stein & Brown method) Melting Pt (deg C): 329.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-018 (Modified Grain method) Subcooled liquid VP: 7.49E-015 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): 172.5 log Kow used: 2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.8343e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.81E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.398E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (KowWin est) Log Kaw used: -18.808 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.028 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5809 Biowin2 (Non-Linear Model) : 0.1501 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6894 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2721 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2313 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0948 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): 9.99E-013 Pa (7.49E-015 mm Hg) Log Koa (Koawin est ): 21.028 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3E+006 Octanol/air (Koa) model: 2.62E+008 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 = 245.2733 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.523 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 : 6.23E+004 Log Koc: 4.794 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.447E-004 L/mol-sec Kb Half-Life at pH 8: 49.385 years Kb Half-Life at pH 7: 493.847 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.008 (BCF = 10.18) log Kow used: 2.22 (estimated) Volatilization from Water: Henry LC: 3.81E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.289E+017 hours (1.37E+016 days) Half-Life from Model Lake : 3.588E+018 hours (1.495E+017 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.41 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 4.61e-006 1.05 1000 Water 17.8 4.32e+003 1000 Soil 82.2 8.64e+003 1000 Sediment 0.0978 3.89e+004 0 Persistence Time: 3.68e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight