Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(3S,7E,9R,13S,17E,19R,20S)-20-Methoxy-9,13,19-trimethyl-3-[2-(methylsulfanyl)ethyl]-1,11-dioxa-4,14-diazacyclohenicosa-7,17-diene-2,5,12,15-tetrone
C[C@H]\1COC(=O)[C@@H](NC(=O)C/C=C/[C@H]([C@@H](COC(=O)[C@@H](NC(=O)C/C=C1)CCSC)OC)C)C
InChI=1S/C24H38N2O7S/c1-16-8-6-10-22(28)26-19(12-13-34-5)24(30)33-15-20(31-4)17(2)9-7-11-21(27)25-18(3)23(29)32-14-16/h6-9,16-20H,10-15H2,1-5H3,(H,25,27)(H,26,28)/b8-6+,9-7+/t16-,17-,18+,19+,20-/m1/s1
WDHLGTXJXNVQOL-IQIPAUKYSA-N
CSID:4925248, http://www.chemspider.com/Chemical-Structure.4925248.html (accessed 02:37, Jul 5, 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) = -0.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 783.06 (Adapted Stein & Brown method) Melting Pt (deg C): 344.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-019 (Modified Grain method) Subcooled liquid VP: 9.49E-016 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): 230.9 log Kow used: -0.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9021 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.96E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.109E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.95 (KowWin est) Log Kaw used: -14.693 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.743 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9315 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2606 (weeks-months) Biowin4 (Primary Survey Model) : 3.9874 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4377 Biowin6 (MITI Non-Linear Model): 0.0190 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1360 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): 1.27E-013 Pa (9.49E-016 mm Hg) Log Koa (Koawin est ): 13.743 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.37E+007 Octanol/air (Koa) model: 13.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 171.5180 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.748 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec Half-Life = 0.029 Days (at 7E11 mol/cm3) Half-Life = 41.256 Min Reaction With Nitrate Radicals May Be Important! 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 : 2944 Log Koc: 3.469 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: -0.95 (estimated) Volatilization from Water: Henry LC: 4.96E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.636E+013 hours (1.098E+012 days) Half-Life from Model Lake : 2.876E+014 hours (1.198E+013 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 0.0361 0.471 1000 Water 53.2 900 1000 Soil 46.7 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 604 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight