Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
(9aR,10aR)-6-(Diethylamino)-N,N-diethyl-9a,10a-dihydro-3H-xanthen-3-iminium
O1\C3=C\C(\C=C/[C@@H]3/C=C2/C=C\C(\N(CC)CC)=C/[C@@H]12)=[N+](/CC)CC
InChI=1S/C21H29N2O/c1-5-22(6-2)18-11-9-16-13-17-10-12-19(23(7-3)8-4)15-21(17)24-20(16)14-18/h9-16,21H,5-8H2,1-4H3/q+1/t16-,21-/m1/s1
UVWDBJIDYBKHKV-IIBYNOLFSA-N
CSID:5505915, http://www.chemspider.com/Chemical-Structure.5505915.html (accessed 18:21, May 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) = -1.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.85 (Adapted Stein & Brown method) Melting Pt (deg C): 237.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.29E-012 (Modified Grain method) Subcooled liquid VP: 1.23E-009 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): 1e+006 log Kow used: -1.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.64982 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.694E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.24 (KowWin est) Log Kaw used: -11.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.028 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0400 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2164 (months ) Biowin4 (Primary Survey Model) : 3.0804 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0813 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5838 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): 1.64E-007 Pa (1.23E-009 mm Hg) Log Koa (Koawin est ): 10.028 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.3 Octanol/air (Koa) model: 0.00262 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.173 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 490.3769 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.704 Min Ozone Reaction: OVERALL Ozone Rate Constant = 42.185001 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 39.119 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.601E+005 Log Koc: 5.204 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 = 0.500 (BCF = 3.162) log Kow used: -1.24 (estimated) Volatilization from Water: Henry LC: 1.32E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.002E+009 hours (3.334E+008 days) Half-Life from Model Lake : 8.73E+010 hours (3.637E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.0016 0.29 1000 Water 50 1.44e+003 1000 Soil 49.9 2.88e+003 1000 Sediment 0.0972 1.3e+004 0 Persistence Time: 1.11e+003 hr
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