Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(3E,5S,6R,7R)-8-(5,5-Dimethyl-1,3-dioxan-2-yl)-6-[(4-methoxybenzyl)oxy]-N,N,4,5,7-pentamethyl-3-octenamide
O=C(N(C)C)C/C=C(\C)[C@@H]([C@H](OCc1ccc(OC)cc1)[C@@H](CC2OCC(CO2)(C)C)C)C
InChI=1S/C27H43NO5/c1-19(9-14-24(29)28(6)7)21(3)26(31-16-22-10-12-23(30-8)13-11-22)20(2)15-25-32-17-27(4,5)18-33-25/h9-13,20-21,25-26H,14-18H2,1-8H3/b19-9+/t20-,21+,26-/m1/s1
LMXZHZYTWQYDAR-ROFGDQDUSA-N
CSID:8727366, http://www.chemspider.com/Chemical-Structure.8727366.html (accessed 07:46, Apr 29, 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) = 5.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.58 (Adapted Stein & Brown method) Melting Pt (deg C): 216.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-010 (Modified Grain method) Subcooled liquid VP: 1.17E-008 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): 0.04392 log Kow used: 5.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6769 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.77E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.480E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.22 (KowWin est) Log Kaw used: -11.812 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.032 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3562 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8285 (months ) Biowin4 (Primary Survey Model) : 3.2816 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2820 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4051 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): 1.56E-006 Pa (1.17E-008 mm Hg) Log Koa (Koawin est ): 17.032 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92 Octanol/air (Koa) model: 2.64E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 184.6336 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.695 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2395 Log Koc: 3.379 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 = 3.318 (BCF = 2082) log Kow used: 5.22 (estimated) Volatilization from Water: Henry LC: 3.77E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.337E+010 hours (1.39E+009 days) Half-Life from Model Lake : 3.64E+011 hours (1.517E+010 days) Removal In Wastewater Treatment: Total removal: 83.55 percent Total biodegradation: 0.72 percent Total sludge adsorption: 82.84 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 1.47e-005 0.438 1000 Water 5.25 1.44e+003 1000 Soil 69.1 2.88e+003 1000 Sediment 25.7 1.3e+004 0 Persistence Time: 3.8e+003 hr
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