Try beta.chemspider
- Double-bond stereo
- 7 of 7 defined stereocentres
(5beta,6alpha,12alpha,15R)-6-Acetoxy-15-methyllycopodan-5-yl (2E)-3-(3,4-dimethoxyphenyl)acrylate
O=C(O[C@@H]2[C@@H](OC(=O)C)[C@H]4[C@H]3[C@]1(N(CCC[C@@H]12)CCC3)C[C@H](C)C4)\C=C\c5ccc(OC)c(OC)c5
InChI=1S/C29H39NO6/c1-18-15-21-22-7-5-13-30-14-6-8-23(29(22,30)17-18)28(27(21)35-19(2)31)36-26(32)12-10-20-9-11-24(33-3)25(16-20)34-4/h9-12,16,18,21-23,27-28H,5-8,13-15,17H2,1-4H3/b12-10+/t18-,21+,22+,23-,27+,28+,29+/m1/s1
YXTDBFCJIWOCAS-KYEMFKKISA-N
CSID:9309962, http://www.chemspider.com/Chemical-Structure.9309962.html (accessed 21:38, Jul 5, 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) = 4.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.13 (Adapted Stein & Brown method) Melting Pt (deg C): 220.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.8E-011 (Modified Grain method) Subcooled liquid VP: 5.95E-009 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): 1.566 log Kow used: 4.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.026362 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.007E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.31 (KowWin est) Log Kaw used: -11.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.289 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7336 Biowin2 (Non-Linear Model) : 0.9905 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7967 (months ) Biowin4 (Primary Survey Model) : 3.3005 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5635 Biowin6 (MITI Non-Linear Model): 0.0418 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3483 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): 7.93E-007 Pa (5.95E-009 mm Hg) Log Koa (Koawin est ): 16.289 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.78 Octanol/air (Koa) model: 4.78E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.1003 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 100.7603 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.308 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.274 Hrs (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 = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.809E+005 Log Koc: 5.581 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.296E-002 L/mol-sec Kb Half-Life at pH 8: 243.367 days Kb Half-Life at pH 7: 6.663 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.621 (BCF = 417.8) log Kow used: 4.31 (estimated) Volatilization from Water: Henry LC: 2.57E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.082E+010 hours (2.118E+009 days) Half-Life from Model Lake : 5.544E+011 hours (2.31E+010 days) Removal In Wastewater Treatment: Total removal: 45.81 percent Total biodegradation: 0.44 percent Total sludge adsorption: 45.36 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 2.53e-005 2.38 1000 Water 8.04 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 5.09 1.3e+004 0 Persistence Time: 3.01e+003 hr
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