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N-(2,3-Dihydro-1H-inden-2-yl)-N'-ethyl-N-phenyl-1,3-propanediamine
CCNCCCN(c1ccccc1)C2Cc3ccccc3C2
InChI=1S/C20H26N2/c1-2-21-13-8-14-22(19-11-4-3-5-12-19)20-15-17-9-6-7-10-18(17)16-20/h3-7,9-12,20-21H,2,8,13-16H2,1H3
JVKNBCGVGGFZLV-UHFFFAOYSA-N
CSID:142839, http://www.chemspider.com/Chemical-Structure.142839.html (accessed 02:11, Apr 25, 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) = 5.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.42 (Adapted Stein & Brown method) Melting Pt (deg C): 141.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.99E-007 (Modified Grain method) Subcooled liquid VP: 9.08E-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): 4.891 log Kow used: 5.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.7087 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.745E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.20 (KowWin est) Log Kaw used: -7.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7934 Biowin2 (Non-Linear Model) : 0.6610 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1904 (months ) Biowin4 (Primary Survey Model) : 3.0460 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0423 Biowin6 (MITI Non-Linear Model): 0.0094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8819 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): 0.00121 Pa (9.08E-006 mm Hg) Log Koa (Koawin est ): 12.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00248 Octanol/air (Koa) model: 0.404 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0822 Mackay model : 0.165 Octanol/air (Koa) model: 0.97 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 266.0320 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.948 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.124 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.366E+005 Log Koc: 5.135 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 = 3.303 (BCF = 2011) log Kow used: 5.20 (estimated) Volatilization from Water: Henry LC: 2.36E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.257E+005 hours (1.774E+004 days) Half-Life from Model Lake : 4.644E+006 hours (1.935E+005 days) Removal In Wastewater Treatment: Total removal: 83.11 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.40 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 0.00626 0.965 1000 Water 6.07 1.44e+003 1000 Soil 65.5 2.88e+003 1000 Sediment 28.4 1.3e+004 0 Persistence Time: 3.19e+003 hr
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