Try beta.chemspider
- 4 of 4 defined stereocentres
N-(Abieta-8,11,13-trien-18-yl)-N'-[(1S)-1-cyclohexylethyl]-1,2-ethanediamine
C[C@@H](C1CCCCC1)NCCNC[C@@]2(CCC[C@]3([C@H]2CCc4c3ccc(c4)C(C)C)C)C
InChI=1S/C30H50N2/c1-22(2)25-12-14-27-26(20-25)13-15-28-29(4,16-9-17-30(27,28)5)21-31-18-19-32-23(3)24-10-7-6-8-11-24/h12,14,20,22-24,28,31-32H,6-11,13,15-19,21H2,1-5H3/t23-,28-,29-,30+/m0/s1
KYXOHHDQCYRFQX-WBWZXODPSA-N
CSID:17235605, http://www.chemspider.com/Chemical-Structure.17235605.html (accessed 14:16, Jun 16, 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) = 9.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.01 (Adapted Stein & Brown method) Melting Pt (deg C): 207.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.64E-010 (Modified Grain method) Subcooled liquid VP: 4.91E-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): 0.0001619 log Kow used: 9.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0055059 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.89E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.011E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.42 (KowWin est) Log Kaw used: -6.550 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.970 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5878 Biowin2 (Non-Linear Model) : 0.0358 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7045 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8574 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1301 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4542 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): 6.55E-006 Pa (4.91E-008 mm Hg) Log Koa (Koawin est ): 15.970 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.458 Octanol/air (Koa) model: 2.29E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.943 Mackay model : 0.973 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 217.8964 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.589 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.903E+008 Log Koc: 8.279 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 = 1.497 (BCF = 31.43) log Kow used: 9.42 (estimated) Volatilization from Water: Henry LC: 6.89E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.78E+005 hours (7416 days) Half-Life from Model Lake : 1.942E+006 hours (8.091E+004 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 0.00477 1.18 1000 Water 0.737 4.32e+003 1000 Soil 40.4 8.64e+003 1000 Sediment 58.9 3.89e+004 0 Persistence Time: 1.09e+004 hr
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