Try beta.chemspider
- 2 of 2 defined stereocentres
(1S,2S)-1,2-Bis(4-methoxyphenyl)-1,2-ethanediamine
COc1ccc(cc1)[C@@H]([C@H](c2ccc(cc2)OC)N)N
InChI=1S/C16H20N2O2/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10,15-16H,17-18H2,1-2H3/t15-,16-/m0/s1
ZWMPRHYHRAUVGY-HOTGVXAUSA-N
CSID:599741, http://www.chemspider.com/Chemical-Structure.599741.html (accessed 05:23, Apr 30, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 388.71 (Adapted Stein & Brown method) Melting Pt (deg C): 141.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-006 (Modified Grain method) Subcooled liquid VP: 1.56E-005 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): 5116 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2918.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.215E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -12.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.826 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1894 Biowin2 (Non-Linear Model) : 0.9972 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5300 (weeks-months) Biowin4 (Primary Survey Model) : 3.6956 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4060 Biowin6 (MITI Non-Linear Model): 0.1499 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6903 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): 0.00208 Pa (1.56E-005 mm Hg) Log Koa (Koawin est ): 13.826 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00144 Octanol/air (Koa) model: 16.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0495 Mackay model : 0.103 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 139.7972 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.918 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0765 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.662E+004 Log Koc: 4.221 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 = 0.695 (BCF = 4.957) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 2.36E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.094E+010 hours (1.706E+009 days) Half-Life from Model Lake : 4.466E+011 hours (1.861E+010 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 2.58e-007 1.84 1000 Water 26.7 900 1000 Soil 73.2 1.8e+003 1000 Sediment 0.0845 8.1e+003 0 Persistence Time: 1.33e+003 hr
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