Try beta.chemspider
N-(Cyclohexylmethyl)-2-{[5-(4-morpholinylsulfonyl)-2-pyridinyl]sulfanyl}propanamide
CC(C(=O)NCC1CCCCC1)Sc2ccc(cn2)S(=O)(=O)N3CCOCC3
InChI=1S/C19H29N3O4S2/c1-15(19(23)21-13-16-5-3-2-4-6-16)27-18-8-7-17(14-20-18)28(24,25)22-9-11-26-12-10-22/h7-8,14-16H,2-6,9-13H2,1H3,(H,21,23)
JFULHIGLKYIQPO-UHFFFAOYSA-N
CSID:10924075, http://www.chemspider.com/Chemical-Structure.10924075.html (accessed 09:50, May 11, 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) = 2.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.08 (Adapted Stein & Brown method) Melting Pt (deg C): 259.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-013 (Modified Grain method) Subcooled liquid VP: 6.91E-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): 28.49 log Kow used: 2.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21535 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.693E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (KowWin est) Log Kaw used: -15.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.224 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2522 Biowin2 (Non-Linear Model) : 0.0043 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9772 (months ) Biowin4 (Primary Survey Model) : 3.4078 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2515 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8944 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): 9.21E-009 Pa (6.91E-011 mm Hg) Log Koa (Koawin est ): 17.224 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 326 Octanol/air (Koa) model: 4.11E+004 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 = 108.0939 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.187 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 : 2.72E+004 Log Koc: 4.435 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 = 0.977 (BCF = 9.475) log Kow used: 2.18 (estimated) Volatilization from Water: Henry LC: 2.21E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.478E+013 hours (2.283E+012 days) Half-Life from Model Lake : 5.976E+014 hours (2.49E+013 days) Removal In Wastewater Treatment: Total removal: 2.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 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 3.34e-006 2.37 1000 Water 19.5 1.44e+003 1000 Soil 80.4 2.88e+003 1000 Sediment 0.0979 1.3e+004 0 Persistence Time: 2.07e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight