Try beta.chemspider
- 8 of 8 defined stereocentres
(3beta)-Oleana-11,13(18)-diene-3,30-diamine
NC[C@]5(C)C/C4=C3\C=C/[C@H]1[C@](CC[C@@H]2[C@]1(C)CC[C@H](N)C2(C)C)(C)[C@]3(C)CC[C@@]4(C)CC5
InChI=1S/C30H50N2/c1-25(2)22-10-13-30(7)23(28(22,5)12-11-24(25)32)9-8-20-21-18-26(3,19-31)14-15-27(21,4)16-17-29(20,30)6/h8-9,22-24H,10-19,31-32H2,1-7H3/t22-,23+,24-,26-,27+,28-,29+,30+/m0/s1
QTLIGUBUJRUOJN-WVXDVJQESA-N
CSID:9844056, http://www.chemspider.com/Chemical-Structure.9844056.html (accessed 04:07, May 13, 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) = 7.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.17 (Adapted Stein & Brown method) Melting Pt (deg C): 203.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-009 (Modified Grain method) Subcooled liquid VP: 8.68E-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): 0.005458 log Kow used: 7.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.43704 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.22E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.195E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.63 (KowWin est) Log Kaw used: -5.763 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.393 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2573 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0058 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3807 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1587 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4545 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): 1.16E-005 Pa (8.68E-008 mm Hg) Log Koa (Koawin est ): 13.393 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.259 Octanol/air (Koa) model: 6.07 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.904 Mackay model : 0.954 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 360.1490 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.383 Min Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 Min Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.344E+007 Log Koc: 7.524 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 = 3.948 (BCF = 8880) log Kow used: 7.63 (estimated) Volatilization from Water: Henry LC: 4.22E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.906E+004 hours (1211 days) Half-Life from Model Lake : 3.172E+005 hours (1.322E+004 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.00167 0.378 1000 Water 0.771 4.32e+003 1000 Soil 39.7 8.64e+003 1000 Sediment 59.6 3.89e+004 0 Persistence Time: 1.06e+004 hr
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