Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(2E)-1-[(1R,4aS,8aS)-1-(2-Ethoxyphenyl)-4a-hydroxyoctahydro-2(1H)-isoquinolinyl]-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one
CCOc1ccccc1[C@H]2[C@@H]3CCCC[C@@]3(CCN2C(=O)/C=C/c4cc(c(c(c4)OC)OC)OC)O
InChI=1S/C29H37NO6/c1-5-36-23-12-7-6-10-21(23)27-22-11-8-9-15-29(22,32)16-17-30(27)26(31)14-13-20-18-24(33-2)28(35-4)25(19-20)34-3/h6-7,10,12-14,18-19,22,27,32H,5,8-9,11,15-17H2,1-4H3/b14-13+/t22-,27-,29-/m0/s1
HBFIYIAJGVUIPX-JGYAJDALSA-N
CSID:17465348, http://www.chemspider.com/Chemical-Structure.17465348.html (accessed 17:32, May 19, 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.35 (Adapted Stein & Brown method) Melting Pt (deg C): 262.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-016 (Modified Grain method) Subcooled liquid VP: 8.61E-014 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): 0.124 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10349 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.63E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.131E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -17.452 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.892 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0655 Biowin2 (Non-Linear Model) : 0.9974 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6051 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4931 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4466 Biowin6 (MITI Non-Linear Model): 0.0855 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0134 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): 1.15E-011 Pa (8.61E-014 mm Hg) Log Koa (Koawin est ): 21.892 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.61E+005 Octanol/air (Koa) model: 1.91E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 282.1591 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 284.8191 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 27.294 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 27.039 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 785.828 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 1.089E+006 Log Koc: 6.037 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 = 2.717 (BCF = 521.1) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 8.63E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.51E+016 hours (6.293E+014 days) Half-Life from Model Lake : 1.648E+017 hours (6.865E+015 days) Removal In Wastewater Treatment: Total removal: 52.84 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.34 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 2.58e-006 0.879 1000 Water 3.64 4.32e+003 1000 Soil 91.6 8.64e+003 1000 Sediment 4.79 3.89e+004 0 Persistence Time: 8.51e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight