Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(1aR,2S,4aR,7R,7aR,7bR)-7-Hydroxy-1,1,7-trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulen-2-yl (2E)-3-phenylacrylate
C[C@]1(CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)[C@H](CC2=C)OC(=O)/C=C/c4ccccc4)O
InChI=1S/C24H30O3/c1-15-14-18(27-19(25)11-10-16-8-6-5-7-9-16)21-22(23(21,2)3)20-17(15)12-13-24(20,4)26/h5-11,17-18,20-22,26H,1,12-14H2,2-4H3/b11-10+/t17-,18-,20+,21+,22-,24+/m0/s1
AEXQMXFOIBLFPN-JHNOMLDSSA-N
CSID:4943649, http://www.chemspider.com/Chemical-Structure.4943649.html (accessed 10:06, May 4, 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) = 6.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.86 (Adapted Stein & Brown method) Melting Pt (deg C): 174.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.68E-010 (Modified Grain method) Subcooled liquid VP: 1.31E-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): 0.103 log Kow used: 6.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.066995 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.03E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.723E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.08 (KowWin est) Log Kaw used: -7.608 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.688 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5075 Biowin2 (Non-Linear Model) : 0.5589 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1272 (months ) Biowin4 (Primary Survey Model) : 3.2459 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2892 Biowin6 (MITI Non-Linear Model): 0.0184 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6151 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): 1.75E-006 Pa (1.31E-008 mm Hg) Log Koa (Koawin est ): 13.688 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.72 Octanol/air (Koa) model: 12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.3184 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 89.9784 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.470 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.426 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): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.598E+004 Log Koc: 4.556 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.630E-004 L/mol-sec Kb Half-Life at pH 8: 83.501 years Kb Half-Life at pH 7: 835.011 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.979 (BCF = 9523) log Kow used: 6.08 (estimated) Volatilization from Water: Henry LC: 6.03E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.859E+006 hours (7.745E+004 days) Half-Life from Model Lake : 2.028E+007 hours (8.449E+005 days) Removal In Wastewater Treatment: Total removal: 92.47 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.70 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 0.021 2.37 1000 Water 2.64 1.44e+003 1000 Soil 39.4 2.88e+003 1000 Sediment 57.9 1.3e+004 0 Persistence Time: 4.17e+003 hr
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