Try beta.chemspider
- 3 of 4 defined stereocentres
Methyl (1S,4aR,5S)-5-[2-(2-{[(2-ethoxy-2-oxoethyl)amino]methyl}-3-furyl)ethyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylate
CCOC(=O)CNCc1c(cco1)CC[C@H]2C(=C)CCC3[C@@]2(CCC[C@]3(C)C(=O)OC)C
InChI=1S/C26H39NO5/c1-6-31-23(28)17-27-16-21-19(12-15-32-21)9-10-20-18(2)8-11-22-25(20,3)13-7-14-26(22,4)24(29)30-5/h12,15,20,22,27H,2,6-11,13-14,16-17H2,1,3-5H3/t20-,22?,25+,26-/m0/s1
TXNXNEYQTWNEIP-DSUSRFKMSA-N
CSID:17463867, http://www.chemspider.com/Chemical-Structure.17463867.html (accessed 18:47, Apr 27, 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) = 6.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.24 (Adapted Stein & Brown method) Melting Pt (deg C): 178.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.22E-009 (Modified Grain method) Subcooled liquid VP: 2.05E-007 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): 0.04193 log Kow used: 6.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1321 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.299E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.54 (KowWin est) Log Kaw used: -7.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.627 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7244 Biowin2 (Non-Linear Model) : 0.9561 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0202 (months ) Biowin4 (Primary Survey Model) : 3.3306 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4333 Biowin6 (MITI Non-Linear Model): 0.0695 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5399 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): 2.73E-005 Pa (2.05E-007 mm Hg) Log Koa (Koawin est ): 13.627 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.11 Octanol/air (Koa) model: 10.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.799 Mackay model : 0.898 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 266.5077 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.896 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.848 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.407E+005 Log Koc: 5.870 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.560E+000 L/mol-sec Kb Half-Life at pH 8: 5.142 days Kb Half-Life at pH 7: 51.416 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.337 (BCF = 2.172e+004) log Kow used: 6.54 (estimated) Volatilization from Water: Henry LC: 2E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.18E+005 hours (2.575E+004 days) Half-Life from Model Lake : 6.742E+006 hours (2.809E+005 days) Removal In Wastewater Treatment: Total removal: 93.49 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.71 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 0.00726 0.924 1000 Water 1.81 1.44e+003 1000 Soil 35.6 2.88e+003 1000 Sediment 62.6 1.3e+004 0 Persistence Time: 4.68e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight