Try beta.chemspider
- 9 of 9 defined stereocentres
(3S,4aR,7aS,9aR,11S,13aR,13bS,15aS,15bR)-11-Hydroxy-4,4,7a,10,10,13a,15b-heptamethyl-2,3,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-1H-naphtho[2',1':4,5]cyclohepta[1,2-a]naphthale n-3-yl acetate
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@H]4[C@@](CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)(CC3=CC[C@H]2C1(C)C)C)C
InChI=1S/C32H52O3/c1-20(33)35-27-15-18-31(7)22-10-12-25-30(6,19-21(22)9-11-23(31)29(27,4)5)16-13-24-28(2,3)26(34)14-17-32(24,25)8/h9,22-27,34H,10-19H2,1-8H3/t22-,23-,24-,25-,26-,27-,30-,31+,32-/m0/s1
BCRIHVCDVNFYHV-HOZQILAUSA-N
CSID:2339918, http://www.chemspider.com/Chemical-Structure.2339918.html (accessed 15:25, Apr 23, 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) = 8.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.65 (Adapted Stein & Brown method) Melting Pt (deg C): 216.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.99E-013 (Modified Grain method) Subcooled liquid VP: 1.09E-010 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): 0.0001086 log Kow used: 8.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0034318 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.11E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.868E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.70 (KowWin est) Log Kaw used: -4.775 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.475 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0700 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3675 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7395 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3943 Biowin6 (MITI Non-Linear Model): 0.0140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2040 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): 1.45E-008 Pa (1.09E-010 mm Hg) Log Koa (Koawin est ): 13.475 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 206 Octanol/air (Koa) model: 7.33 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.5891 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.983 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.442E+006 Log Koc: 6.388 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 = 2.486 (BCF = 306.4) log Kow used: 8.70 (estimated) Volatilization from Water: Henry LC: 4.11E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3139 hours (130.8 days) Half-Life from Model Lake : 3.443E+004 hours (1434 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00211 0.483 1000 Water 0.749 4.32e+003 1000 Soil 39.5 8.64e+003 1000 Sediment 59.7 3.89e+004 0 Persistence Time: 1.07e+004 hr
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