Try beta.chemspider
- 3 of 3 defined stereocentres
(6alpha,8beta)-2,3,8,10,11-Pentamethoxy-16-methylrheadan
CN1CCc2cc(c(cc2[C@H]3[C@H]1c4ccc(c(c4[C@H](O3)OC)OC)OC)OC)OC
InChI=1S/C23H29NO6/c1-24-10-9-13-11-17(26-3)18(27-4)12-15(13)21-20(24)14-7-8-16(25-2)22(28-5)19(14)23(29-6)30-21/h7-8,11-12,20-21,23H,9-10H2,1-6H3/t20-,21+,23+/m1/s1
NGGOLDIRUNJLSH-GIWBLDEGSA-N
CSID:390679, http://www.chemspider.com/Chemical-Structure.390679.html (accessed 07:11, Jun 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) = 1.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.48 (Adapted Stein & Brown method) Melting Pt (deg C): 207.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.28E-010 (Modified Grain method) Subcooled liquid VP: 5.36E-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): 723.4 log Kow used: 1.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8874 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.74E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.746E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.80 (KowWin est) Log Kaw used: -13.713 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.513 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2321 Biowin2 (Non-Linear Model) : 0.0830 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7015 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1808 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1452 Biowin6 (MITI Non-Linear Model): 0.0233 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0429 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): 7.15E-006 Pa (5.36E-008 mm Hg) Log Koa (Koawin est ): 15.513 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.42 Octanol/air (Koa) model: 800 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.938 Mackay model : 0.971 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.8202 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.544 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.524E+004 Log Koc: 4.183 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 = 0.687 (BCF = 4.865) log Kow used: 1.80 (estimated) Volatilization from Water: Henry LC: 4.74E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.518E+012 hours (1.049E+011 days) Half-Life from Model Lake : 2.747E+013 hours (1.144E+012 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 6.01e-008 1.09 1000 Water 29 4.32e+003 1000 Soil 70.9 8.64e+003 1000 Sediment 0.0949 3.89e+004 0 Persistence Time: 2.54e+003 hr
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