- 8 of 8 defined stereocentres
(3S,4aS,6aR,8aR,12aR,12bS,14aR,14bR)-4,4,6a,8a,11,11,12b,14b-Octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydro-3-picenol
C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CC[C@@H](C([C@H]5CC[C@]4(C3=CC2)C)(C)C)O)C)C)(C)C
InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22-,23-,24+,27+,28+,29+,30-/m1/s1
GGGUGZHBAOMSFJ-ICBLDTAPSA-N
CSID:10050597, http://www.chemspider.com/Chemical-Structure.10050597.html (accessed 09:33, Dec 11, 2023)
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) = 9.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.45 (Adapted Stein & Brown method) Melting Pt (deg C): 191.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.16E-012 (Modified Grain method) MP (exp database): 283.5 deg C Subcooled liquid VP: 4.48E-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): 9.552e-005 log Kow used: 9.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0024215 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.621E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.19 (KowWin est) Log Kaw used: -2.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.343 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4005 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1434 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4409 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2660 Biowin6 (MITI Non-Linear Model): 0.0126 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7890 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): 5.97E-007 Pa (4.48E-009 mm Hg) Log Koa (Koawin est ): 11.343 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.02 Octanol/air (Koa) model: 0.0541 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.812 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.3473 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.041 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.466E+006 Log Koc: 6.650 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.808 (BCF = 64.24) log Kow used: 9.19 (estimated) Volatilization from Water: Henry LC: 0.000172 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.14 hours Half-Life from Model Lake : 272.9 hours (11.37 days) Removal In Wastewater Treatment: Total removal: 94.03 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 0.00759 1.92 1000 Water 0.735 4.32e+003 1000 Soil 40.5 8.64e+003 1000 Sediment 58.7 3.89e+004 0 Persistence Time: 1.09e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight