4-[{3-[Bis(2-chloroethyl)amino]propyl}(2-chloroethyl)amino]benzaldehyde
c1cc(ccc1C=O)N(CCCN(CCCl)CCCl)CCCl
InChI=1S/C16H23Cl3N2O/c17-6-11-20(12-7-18)9-1-10-21(13-8-19)16-4-2-15(14-22)3-5-16/h2-5,14H,1,6-13H2
DHYSDJTVLQLIDM-UHFFFAOYSA-N
CSID:111751, http://www.chemspider.com/Chemical-Structure.111751.html (accessed 09:27, Mar 29, 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) = 4.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.74 (Adapted Stein & Brown method) Melting Pt (deg C): 168.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-008 (Modified Grain method) Subcooled liquid VP: 5.59E-007 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): 10.54 log Kow used: 4.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.698 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.91E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.355E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.31 (KowWin est) Log Kaw used: -9.107 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.417 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1134 Biowin2 (Non-Linear Model) : 0.0066 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3841 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6389 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3467 Biowin6 (MITI Non-Linear Model): 0.0106 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3828 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): 7.45E-005 Pa (5.59E-007 mm Hg) Log Koa (Koawin est ): 13.417 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0403 Octanol/air (Koa) model: 6.41 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.592 Mackay model : 0.763 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.6113 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.302 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.678 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5474 Log Koc: 3.738 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 = 1.620 (BCF = 41.67) log Kow used: 4.31 (estimated) Volatilization from Water: Henry LC: 1.91E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.862E+007 hours (2.443E+006 days) Half-Life from Model Lake : 6.395E+008 hours (2.665E+007 days) Removal In Wastewater Treatment: Total removal: 45.81 percent Total biodegradation: 0.44 percent Total sludge adsorption: 45.36 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 8.84e-005 2.6 1000 Water 3.77 4.32e+003 1000 Soil 92.6 8.64e+003 1000 Sediment 3.59 3.89e+004 0 Persistence Time: 8.36e+003 hr
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