Try beta.chemspider
- 7 of 8 defined stereocentres
(3R,4aR,7aS,11S,13aR,13bS,15bS)-11-Methoxy-4,4,7a,10,10,13a,15b-heptamethyl-2,3,4,4a,5,6,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15b-icosahydro-1H-naphtho[2',1':4,5]cyclohepta[1,2-a]naphthalen-3-yl acet ate
O=C(O[C@@H]1CC[C@@]2(\C4=C(/CC[C@H]2C1(C)C)C[C@@]3(CCC5[C@]([C@H]3CC4)(C)CC[C@H](OC)C5(C)C)C)C)C
InChI=1S/C33H54O3/c1-21(34)36-28-16-18-32(7)23-11-13-26-31(6,20-22(23)10-12-24(32)30(28,4)5)17-14-25-29(2,3)27(35-9)15-19-33(25,26)8/h24-28H,10-20H2,1-9H3/t24-,25?,26-,27-,28+,31-,32+,33-/m0/s1
LQRPHZZDCPWKRF-JKNGCVBHSA-N
CSID:9235301, http://www.chemspider.com/Chemical-Structure.9235301.html (accessed 10:44, Jul 15, 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) = 10.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.97 (Adapted Stein & Brown method) Melting Pt (deg C): 209.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.26E-010 (Modified Grain method) Subcooled liquid VP: 3.9E-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): 1.393e-006 log Kow used: 10.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00037612 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.007E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.21 (KowWin est) Log Kaw used: -2.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.408 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5827 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1678 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5801 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1944 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7595 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): 5.2E-006 Pa (3.9E-008 mm Hg) Log Koa (Koawin est ): 12.408 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.577 Octanol/air (Koa) model: 0.628 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.954 Mackay model : 0.979 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 160.2235 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.801 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.337 Min Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.488E+006 Log Koc: 6.929 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 10.21 (estimated) Volatilization from Water: Henry LC: 0.000155 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 10.72 hours Half-Life from Model Lake : 304.2 hours (12.67 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00185 0.422 1000 Water 0.748 4.32e+003 1000 Soil 39.5 8.64e+003 1000 Sediment 59.8 3.89e+004 0 Persistence Time: 1.07e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight