Try beta.chemspider
- Charge
- 3 of 3 defined stereocentres
(3aR,7aR,8R)-8-Phenyl-1,2,4,5,6,7,7a,8,9,10,11,12-dodecahydro[1,3]oxazolo[2,3-e]acridin-13-ium
O4[C@]31[C@H](CCCC1)[C@H](c2ccccc2)/C5=C(\[NH+]3CC4)CCCC5
InChI=1S/C21H27NO/c1-2-8-16(9-3-1)20-17-10-4-5-12-19(17)22-14-15-23-21(22)13-7-6-11-18(20)21/h1-3,8-9,18,20H,4-7,10-15H2/p+1/t18-,20-,21-/m1/s1
BERGZMFIKZYZDE-HMXCVIKNSA-O
CSID:5429729, http://www.chemspider.com/Chemical-Structure.5429729.html (accessed 16:05, Jun 14, 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) = 6.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.84 (Adapted Stein & Brown method) Melting Pt (deg C): 152.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.43E-007 (Modified Grain method) Subcooled liquid VP: 8.87E-006 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): 0.6251 log Kow used: 6.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1041 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.886E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.14 (KowWin est) Log Kaw used: -4.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.425 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0464 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9869 (months ) Biowin4 (Primary Survey Model) : 2.8864 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0168 Biowin6 (MITI Non-Linear Model): 0.0207 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3313 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): 0.00118 Pa (8.87E-006 mm Hg) Log Koa (Koawin est ): 10.425 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00254 Octanol/air (Koa) model: 0.00653 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0839 Mackay model : 0.169 Octanol/air (Koa) model: 0.343 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.6106 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.014 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.337 Min Fraction sorbed to airborne particulates (phi): 0.126 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.118E+005 Log Koc: 5.048 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 = 4.030 (BCF = 1.071e+004) log Kow used: 6.14 (estimated) Volatilization from Water: Henry LC: 1.27E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 812.8 hours (33.87 days) Half-Life from Model Lake : 9014 hours (375.6 days) Removal In Wastewater Treatment: Total removal: 92.67 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.89 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 0.00541 0.446 1000 Water 2.63 1.44e+003 1000 Soil 35.2 2.88e+003 1000 Sediment 62.1 1.3e+004 0 Persistence Time: 3.94e+003 hr
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