Try beta.chemspider
- 1 of 1 defined stereocentres
5-({(3,3-Dimethylbutanoyl)[(2R)-tetrahydro-2-furanylmethyl]amino}methyl)-2-methoxyphenyl methanesulfonate
O=S(=O)(Oc1c(OC)ccc(c1)CN(C(=O)CC(C)(C)C)C[C@@H]2OCCC2)C
InChI=1S/C20H31NO6S/c1-20(2,3)12-19(22)21(14-16-7-6-10-26-16)13-15-8-9-17(25-4)18(11-15)27-28(5,23)24/h8-9,11,16H,6-7,10,12-14H2,1-5H3/t16-/m1/s1
CIRIBZCGXLSGFA-MRXNPFEDSA-N
CSID:6355405, http://www.chemspider.com/Chemical-Structure.6355405.html (accessed 19:01, Jul 6, 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) = 3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.22 (Adapted Stein & Brown method) Melting Pt (deg C): 221.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.58E-011 (Modified Grain method) Subcooled liquid VP: 9.47E-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): 6.461 log Kow used: 3.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.641 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.36E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.384E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.03 (KowWin est) Log Kaw used: -13.862 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.892 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3614 Biowin2 (Non-Linear Model) : 0.0441 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9522 (months ) Biowin4 (Primary Survey Model) : 3.3705 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0143 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1054 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): 1.26E-006 Pa (9.47E-009 mm Hg) Log Koa (Koawin est ): 16.892 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.38 Octanol/air (Koa) model: 1.91E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.5107 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.403 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4470 Log Koc: 3.650 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 = 1.637 (BCF = 43.33) log Kow used: 3.03 (estimated) Volatilization from Water: Henry LC: 3.36E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.543E+012 hours (1.476E+011 days) Half-Life from Model Lake : 3.866E+013 hours (1.611E+012 days) Removal In Wastewater Treatment: Total removal: 5.95 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 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 2.34e-007 2.81 1000 Water 10.6 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 0.284 1.3e+004 0 Persistence Time: 2.69e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight