Try beta.chemspider
- 3 of 3 defined stereocentres
N-[2-(Diethylamino)ethyl]abieta-8,11,13-trien-18-amide
CCN(CC)CCNC(=O)[C@@]1(CCC[C@]2([C@H]1CCc3c2ccc(c3)C(C)C)C)C
InChI=1S/C26H42N2O/c1-7-28(8-2)17-16-27-24(29)26(6)15-9-14-25(5)22-12-10-20(19(3)4)18-21(22)11-13-23(25)26/h10,12,18-19,23H,7-9,11,13-17H2,1-6H3,(H,27,29)/t23-,25-,26-/m1/s1
WJYOWVDUHPEOIS-LGPLSSKUSA-N
CSID:167560, http://www.chemspider.com/Chemical-Structure.167560.html (accessed 09:50, Apr 26, 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) = 6.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.55 (Adapted Stein & Brown method) Melting Pt (deg C): 217.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-010 (Modified Grain method) Subcooled liquid VP: 1.57E-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): 0.01031 log Kow used: 6.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13744 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.26E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.173E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.42 (KowWin est) Log Kaw used: -9.422 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.842 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3041 Biowin2 (Non-Linear Model) : 0.0113 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4353 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7461 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0461 Biowin6 (MITI Non-Linear Model): 0.0068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7786 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): 2.09E-006 Pa (1.57E-008 mm Hg) Log Koa (Koawin est ): 15.842 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.43 Octanol/air (Koa) model: 1.71E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.6782 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.900 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.269E+006 Log Koc: 6.630 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 = 4.242 (BCF = 1.746e+004) log Kow used: 6.42 (estimated) Volatilization from Water: Henry LC: 9.26E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.262E+008 hours (5.26E+006 days) Half-Life from Model Lake : 1.377E+009 hours (5.738E+007 days) Removal In Wastewater Treatment: Total removal: 93.31 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.54 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 0.000669 1.8 1000 Water 0.868 4.32e+003 1000 Soil 55 8.64e+003 1000 Sediment 44.1 3.89e+004 0 Persistence Time: 1.36e+004 hr
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