Try beta.chemspider
- 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 4-methoxybenzoate
C[C@]1(CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)[C@H](CC2=C)OC(=O)c4ccc(cc4)OC)O
InChI=1S/C23H30O4/c1-13-12-17(27-21(24)14-6-8-15(26-5)9-7-14)19-20(22(19,2)3)18-16(13)10-11-23(18,4)25/h6-9,16-20,25H,1,10-12H2,2-5H3/t16-,17-,18+,19+,20-,23+/m0/s1
CEVKCBWYLBDENS-LAXOQTEDSA-N
CSID:115461, http://www.chemspider.com/Chemical-Structure.115461.html (accessed 05:06, Apr 27, 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) = 5.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.73 (Adapted Stein & Brown method) Melting Pt (deg C): 178.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.08E-010 (Modified Grain method) Subcooled liquid VP: 1.62E-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): 0.2349 log Kow used: 5.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22771 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.99E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.467E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.63 (KowWin est) Log Kaw used: -7.913 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.543 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5094 Biowin2 (Non-Linear Model) : 0.6523 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0383 (months ) Biowin4 (Primary Survey Model) : 3.3124 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4524 Biowin6 (MITI Non-Linear Model): 0.0509 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4924 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): 2.16E-006 Pa (1.62E-008 mm Hg) Log Koa (Koawin est ): 13.543 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.39 Octanol/air (Koa) model: 8.57 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.1777 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.489 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7686 Log Koc: 3.886 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.200E-004 L/mol-sec Kb Half-Life at pH 8: 23.872 years Kb Half-Life at pH 7: 238.722 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.634 (BCF = 4304) log Kow used: 5.63 (estimated) Volatilization from Water: Henry LC: 2.99E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.769E+006 hours (1.57E+005 days) Half-Life from Model Lake : 4.112E+007 hours (1.713E+006 days) Removal In Wastewater Treatment: Total removal: 89.71 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.96 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 0.0217 2.64 1000 Water 4.17 1.44e+003 1000 Soil 50.3 2.88e+003 1000 Sediment 45.5 1.3e+004 0 Persistence Time: 3.63e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight