Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(3R)-3-(1,3-Benzodioxol-5-yl)-N-(2-furylmethyl)-6-methyl-1-heptanaminium
CC(C)CC[C@H](CC[NH2+]Cc1ccco1)c2ccc3c(c2)OCO3
InChI=1S/C20H27NO3/c1-15(2)5-6-16(9-10-21-13-18-4-3-11-22-18)17-7-8-19-20(12-17)24-14-23-19/h3-4,7-8,11-12,15-16,21H,5-6,9-10,13-14H2,1-2H3/p+1/t16-/m1/s1
UQAUOPVSUTUMKP-MRXNPFEDSA-O
CSID:1485355, http://www.chemspider.com/Chemical-Structure.1485355.html (accessed 18:26, May 21, 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) = 5.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.04 (Adapted Stein & Brown method) Melting Pt (deg C): 155.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.31E-007 (Modified Grain method) Subcooled liquid VP: 5.01E-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): 0.6746 log Kow used: 5.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10699 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.14E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.484E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.97 (KowWin est) Log Kaw used: -7.428 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.398 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0630 Biowin2 (Non-Linear Model) : 0.9892 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3045 (weeks-months) Biowin4 (Primary Survey Model) : 3.5014 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3072 Biowin6 (MITI Non-Linear Model): 0.1333 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3671 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): 0.000668 Pa (5.01E-006 mm Hg) Log Koa (Koawin est ): 13.398 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00449 Octanol/air (Koa) model: 6.14 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.14 Mackay model : 0.264 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 239.2199 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.537 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.202 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.093E+005 Log Koc: 5.321 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 = 3.893 (BCF = 7821) log Kow used: 5.97 (estimated) Volatilization from Water: Henry LC: 9.14E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.163E+006 hours (4.844E+004 days) Half-Life from Model Lake : 1.268E+007 hours (5.285E+005 days) Removal In Wastewater Treatment: Total removal: 92.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.25 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 0.00368 1.07 1000 Water 3.52 900 1000 Soil 46.9 1.8e+003 1000 Sediment 49.6 8.1e+003 0 Persistence Time: 3.13e+003 hr
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