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N,N-Dimethyl-6-propyl-5H-indeno[5,6-d][1,3]dioxol-7-amine
CCCC1=C(c2cc3c(cc2C1)OCO3)N(C)C
InChI=1S/C15H19NO2/c1-4-5-10-6-11-7-13-14(18-9-17-13)8-12(11)15(10)16(2)3/h7-8H,4-6,9H2,1-3H3
RPIHQEMUCDCKPK-UHFFFAOYSA-N
CSID:113777, http://www.chemspider.com/Chemical-Structure.113777.html (accessed 06:14, Apr 26, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.78 (Adapted Stein & Brown method) Melting Pt (deg C): 115.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-005 (Modified Grain method) Subcooled liquid VP: 0.000207 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): 79.82 log Kow used: 4.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.8487 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.28E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.060E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -6.666 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.766 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7440 Biowin2 (Non-Linear Model) : 0.9150 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2111 (months ) Biowin4 (Primary Survey Model) : 3.2915 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3685 Biowin6 (MITI Non-Linear Model): 0.1852 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5021 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): 0.0276 Pa (0.000207 mm Hg) Log Koa (Koawin est ): 10.766 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000109 Octanol/air (Koa) model: 0.0143 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00391 Mackay model : 0.00862 Octanol/air (Koa) model: 0.534 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 183.2351 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.700 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.00627 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3909 Log Koc: 3.592 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 = 2.461 (BCF = 289) log Kow used: 4.11 (estimated) Volatilization from Water: Henry LC: 5.28E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.737E+005 hours (7237 days) Half-Life from Model Lake : 1.895E+006 hours (7.895E+004 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 0.00558 0.254 1000 Water 12.1 1.44e+003 1000 Soil 83.2 2.88e+003 1000 Sediment 4.64 1.3e+004 0 Persistence Time: 1.87e+003 hr
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