Try beta.chemspider
- 1 of 1 defined stereocentres
4-({5-[(3R)-1,2-Dithiolan-3-yl]pentanoyl}amino)benzoic acid
c1cc(ccc1C(=O)O)NC(=O)CCCC[C@@H]2CCSS2
InChI=1S/C15H19NO3S2/c17-14(4-2-1-3-13-9-10-20-21-13)16-12-7-5-11(6-8-12)15(18)19/h5-8,13H,1-4,9-10H2,(H,16,17)(H,18,19)/t13-/m1/s1
NEBJBHGIXSLSNP-CYBMUJFWSA-N
CSID:111578, http://www.chemspider.com/Chemical-Structure.111578.html (accessed 04:46, Apr 26, 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.09 (Adapted Stein & Brown method) Melting Pt (deg C): 224.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.32E-011 (Modified Grain method) Subcooled liquid VP: 5.97E-009 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): 1.881 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.92463 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 : 3.72E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.835E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -12.818 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.108 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9796 Biowin2 (Non-Linear Model) : 0.9707 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5136 (weeks-months) Biowin4 (Primary Survey Model) : 3.5914 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5300 Biowin6 (MITI Non-Linear Model): 0.2696 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0554 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): 7.96E-007 Pa (5.97E-009 mm Hg) Log Koa (Koawin est ): 17.108 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.77 Octanol/air (Koa) model: 3.15E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 259.5765 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.668 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 478.4 Log Koc: 2.680 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: 4.29 (estimated) Volatilization from Water: Henry LC: 3.72E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.839E+011 hours (1.183E+010 days) Half-Life from Model Lake : 3.097E+012 hours (1.291E+011 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 5.8e-006 0.989 1000 Water 10.5 900 1000 Soil 84.7 1.8e+003 1000 Sediment 4.85 8.1e+003 0 Persistence Time: 1.94e+003 hr
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