Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(2E)-2-[(1R,6R,7R,11Z)-7-Hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl acetate
C[C@@H]1C/C(=C\COC(=O)C)/C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)O)C
InChI=1S/C21H29NO8/c1-13-11-15(7-10-28-14(2)23)19(25)30-17-6-9-22(4)8-5-16(18(17)24)12-29-20(26)21(13,3)27/h5,7,13,17,27H,6,8-12H2,1-4H3/b15-7+,16-5-/t13-,17-,21-/m1/s1
VSDQPXFTDJVJID-BCPVGGSJSA-N
CSID:4945445, http://www.chemspider.com/Chemical-Structure.4945445.html (accessed 08:54, Apr 24, 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) = -0.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.83 (Adapted Stein & Brown method) Melting Pt (deg C): 258.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.46E-016 (Modified Grain method) Subcooled liquid VP: 1.6E-013 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): 9.287e+004 log Kow used: -0.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51299 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.71E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.676E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.73 (KowWin est) Log Kaw used: -13.819 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.089 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6861 Biowin2 (Non-Linear Model) : 0.9921 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1946 (months ) Biowin4 (Primary Survey Model) : 3.4600 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7710 Biowin6 (MITI Non-Linear Model): 0.3822 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4098 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): 2.13E-011 Pa (1.6E-013 mm Hg) Log Koa (Koawin est ): 13.089 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.41E+005 Octanol/air (Koa) model: 3.01 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.6753 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.592 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs 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 : 208.7 Log Koc: 2.319 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: -0.73 (estimated) Volatilization from Water: Henry LC: 3.71E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.248E+012 hours (1.353E+011 days) Half-Life from Model Lake : 3.543E+013 hours (1.476E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0221 0.724 1000 Water 52.4 1.44e+003 1000 Soil 47.4 2.88e+003 1000 Sediment 0.102 1.3e+004 0 Persistence Time: 905 hr
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