- 2 of 2 defined stereocentres
(2R,6aR)-2-(4-Octen-4-yl)-N,3-diphenyl-1,2,4,5,6,6a-hexahydro-2-pentalenamine
N(c1ccccc1)[C@@]3(C(=C2/CCC[C@@H]2C3)/c4ccccc4)C(=CCCC)CCC
InChI=1S/C28H35N/c1-3-5-17-24(13-4-2)28(29-25-18-10-7-11-19-25)21-23-16-12-20-26(23)27(28)22-14-8-6-9-15-22/h6-11,14-15,17-19,23,29H,3-5,12-13,16,20-21H2,1-2H3/t23-,28-/m1/s1
GSRUCFSSBIZCLL-QDPGVEIFSA-N
CSID:9072593, http://www.chemspider.com/Chemical-Structure.9072593.html (accessed 15:48, Apr 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) = 9.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.89 (Adapted Stein & Brown method) Melting Pt (deg C): 191.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-009 (Modified Grain method) Subcooled liquid VP: 9.89E-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): 3.948e-005 log Kow used: 9.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.8504e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.75E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.262E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.34 (KowWin est) Log Kaw used: -3.949 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.289 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5109 Biowin2 (Non-Linear Model) : 0.3418 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3423 (weeks-months) Biowin4 (Primary Survey Model) : 3.3084 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1469 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1809 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-005 Pa (9.89E-008 mm Hg) Log Koa (Koawin est ): 13.289 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.228 Octanol/air (Koa) model: 4.78 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.892 Mackay model : 0.948 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 250.9714 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.511 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 96.118752 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 17.169 Min Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.069E+007 Log Koc: 7.316 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 = 1.601 (BCF = 39.87) log Kow used: 9.34 (estimated) Volatilization from Water: Henry LC: 2.75E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 420.1 hours (17.5 days) Half-Life from Model Lake : 4747 hours (197.8 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 0.00342 0.224 1000 Water 1.9 900 1000 Soil 28.1 1.8e+003 1000 Sediment 70 8.1e+003 0 Persistence Time: 3.1e+003 hr
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