Try beta.chemspider
4,4,6a,6b,8a,11,14b-Heptamethyl-11-(methylamino)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydro-3-picenol
CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5)(C)NC)C)C)C)C
InChI=1S/C30H51NO/c1-25(2)22-11-14-30(7)23(28(22,5)13-12-24(25)32)10-9-20-21-19-27(4,31-8)17-15-26(21,3)16-18-29(20,30)6/h9,21-24,31-32H,10-19H2,1-8H3
IWJOTZJFKGAPCW-UHFFFAOYSA-N
CSID:485829, http://www.chemspider.com/Chemical-Structure.485829.html (accessed 16:47, May 19, 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) = 7.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.14 (Adapted Stein & Brown method) Melting Pt (deg C): 201.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-011 (Modified Grain method) Subcooled liquid VP: 9.93E-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): 0.004587 log Kow used: 7.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.34261 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-008 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: 7.70 (KowWin est) Log Kaw used: -5.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.622 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2538 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1347 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4625 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2546 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6117 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): 1.32E-007 Pa (9.93E-010 mm Hg) Log Koa (Koawin est ): 13.622 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.7 Octanol/air (Koa) model: 10.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 186.7698 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.687 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.012E+006 Log Koc: 6.005 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 = 3.858 (BCF = 7204) log Kow used: 7.70 (estimated) Volatilization from Water: Henry LC: 2.93E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.2E+004 hours (1750 days) Half-Life from Model Lake : 4.584E+005 hours (1.91E+004 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.00425 1 1000 Water 0.762 4.32e+003 1000 Soil 40.1 8.64e+003 1000 Sediment 59.1 3.89e+004 0 Persistence Time: 1.07e+004 hr
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