Try beta.chemspider
- Double-bond stereo
- 6 of 7 defined stereocentres
3-{[(2E)-3-Phenyl-2-propenoyl]oxy}kaur-16-en-19-oic acid
C[C@]12CCC([C@]([C@@H]1CC[C@@]34[C@@H]2CC[C@@H](C3)C(=C)C4)(C)C(=O)O)OC(=O)/C=C/c5ccccc5
InChI=1S/C29H36O4/c1-19-17-29-16-13-22-27(2,23(29)11-10-21(19)18-29)15-14-24(28(22,3)26(31)32)33-25(30)12-9-20-7-5-4-6-8-20/h4-9,12,21-24H,1,10-11,13-18H2,2-3H3,(H,31,32)/b12-9+/t21-,22+,23+,24?,27-,28+,29-/m0/s1
BJQOPHXIKHSJOP-UONVXVSDSA-N
CSID:21378542, http://www.chemspider.com/Chemical-Structure.21378542.html (accessed 03:22, Apr 28, 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) = 7.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.77 (Adapted Stein & Brown method) Melting Pt (deg C): 228.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-011 (Modified Grain method) Subcooled liquid VP: 3.58E-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): 0.0006435 log Kow used: 7.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00053739 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.128E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.93 (KowWin est) Log Kaw used: -8.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.093 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3571 Biowin2 (Non-Linear Model) : 0.1182 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0983 (months ) Biowin4 (Primary Survey Model) : 3.3596 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3795 Biowin6 (MITI Non-Linear Model): 0.0288 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3225 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): 4.77E-007 Pa (3.58E-009 mm Hg) Log Koa (Koawin est ): 16.093 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.28 Octanol/air (Koa) model: 3.04E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.7402 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 100.4002 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.313 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.278 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.250000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 3.300000 E-17 cm3/molecule-sec [Trans-] Half-Life = 12.224 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 8.335 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.032E+005 Log Koc: 5.905 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.826E-003 L/mol-sec Kb Half-Life at pH 8: 7.773 years Kb Half-Life at pH 7: 77.731 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.000 (BCF = 10) log Kow used: 7.93 (estimated) Volatilization from Water: Henry LC: 1.68E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.381E+006 hours (3.076E+005 days) Half-Life from Model Lake : 8.052E+007 hours (3.355E+006 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.0169 2.16 1000 Water 1.36 1.44e+003 1000 Soil 32.4 2.88e+003 1000 Sediment 66.2 1.3e+004 0 Persistence Time: 4.93e+003 hr
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