- Double-bond stereo
- 8 of 8 defined stereocentres
(4aS,5aR,10aS,11aS,15aR,15bS,16E,18E,19aS,19bR)-2,3,4,4a,5,5a,6,7,8,9,10,10a,11,11a,12,13,14,15,15a,15b,19a,19b-Docosahydro-1H-diindeno[2,1-f:1',2'-l][1,5]diazacyclotridecine
C1C[C@@H]2[C@H]([C@H]\3[C@@H](C2)NCCCN[C@@H]4[C@H]([C@H]5[C@H](C4)CCCC5)/C=C/C=C3)CC1
InChI=1S/C25H40N2/c1-3-10-20-18(8-1)16-24-22(20)12-5-6-13-23-21-11-4-2-9-19(21)17-25(23)27-15-7-14-26-24/h5-6,12-13,18-27H,1-4,7-11,14-17H2/b12-5+,13-6+/t18-,19-,20+,21+,22-,23-,24-,25+/m0/s1
ZKTFUNZCYRUILZ-ROZCUQDQSA-N
CSID:8492442, http://www.chemspider.com/Chemical-Structure.8492442.html (accessed 11:50, Apr 20, 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) = 5.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.66 (Adapted Stein & Brown method) Melting Pt (deg C): 196.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-009 (Modified Grain method) Subcooled liquid VP: 1.69E-007 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): 1.421 log Kow used: 5.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 154.58 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.908E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.31 (KowWin est) Log Kaw used: -6.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.395 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8797 Biowin2 (Non-Linear Model) : 0.4986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4335 (weeks-months) Biowin4 (Primary Survey Model) : 3.4025 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0629 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3480 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): 2.25E-005 Pa (1.69E-007 mm Hg) Log Koa (Koawin est ): 11.395 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.133 Octanol/air (Koa) model: 0.061 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.828 Mackay model : 0.914 Octanol/air (Koa) model: 0.83 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 351.8314 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.889 Min Ozone Reaction: OVERALL Ozone Rate Constant = 32.000000 E-17 cm3/molecule-sec Half-Life = 0.036 Days (at 7E11 mol/cm3) Half-Life = 51.570 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.871 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.783E+007 Log Koc: 7.251 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 = 3.388 (BCF = 2446) log Kow used: 5.31 (estimated) Volatilization from Water: Henry LC: 2.01E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.593E+004 hours (2330 days) Half-Life from Model Lake : 6.103E+005 hours (2.543E+004 days) Removal In Wastewater Treatment: Total removal: 85.36 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.63 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 0.0109 0.395 1000 Water 8.85 900 1000 Soil 52.2 1.8e+003 1000 Sediment 38.9 8.1e+003 0 Persistence Time: 1.69e+003 hr
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