Try beta.chemspider
- 2 of 2 defined stereocentres
(5S,6S)-6-Butyl-N,N-dimethyl-6,7-dihydro-5H-indeno[5,6-d][1,3]dioxol-5-amine
CCCC[C@H]1Cc2cc3c(cc2[C@H]1N(C)C)OCO3
InChI=1S/C16H23NO2/c1-4-5-6-11-7-12-8-14-15(19-10-18-14)9-13(12)16(11)17(2)3/h8-9,11,16H,4-7,10H2,1-3H3/t11-,16-/m0/s1
FMKSZNRPQIUWSG-ZBEGNZNMSA-N
CSID:153331, http://www.chemspider.com/Chemical-Structure.153331.html (accessed 07:25, May 8, 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) = 4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.22 (Adapted Stein & Brown method) Melting Pt (deg C): 112.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.12E-005 (Modified Grain method) Subcooled liquid VP: 0.000154 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): 27 log Kow used: 4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4323 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.88E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.700E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.55 (KowWin est) Log Kaw used: -6.551 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.101 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8448 Biowin2 (Non-Linear Model) : 0.9819 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4740 (weeks-months) Biowin4 (Primary Survey Model) : 3.5374 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3728 Biowin6 (MITI Non-Linear Model): 0.2007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7213 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): 0.0205 Pa (0.000154 mm Hg) Log Koa (Koawin est ): 11.101 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000146 Octanol/air (Koa) model: 0.031 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00525 Mackay model : 0.0116 Octanol/air (Koa) model: 0.712 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.7291 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.869 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0084 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7209 Log Koc: 3.858 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 = 2.805 (BCF = 638) log Kow used: 4.55 (estimated) Volatilization from Water: Henry LC: 6.88E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.376E+005 hours (5733 days) Half-Life from Model Lake : 1.501E+006 hours (6.254E+004 days) Removal In Wastewater Treatment: Total removal: 58.63 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.09 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 0.0276 1.74 1000 Water 12 900 1000 Soil 78 1.8e+003 1000 Sediment 10.1 8.1e+003 0 Persistence Time: 1.57e+003 hr
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