3,3'-Dimethoxy-4,4'-biphenyldiamine
COc1cc(ccc1N)c2ccc(c(c2)OC)N
InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3
JRBJSXQPQWSCCF-UHFFFAOYSA-N
CSID:8104, http://www.chemspider.com/Chemical-Structure.8104.html (accessed 02:21, Nov 30, 2023)
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) = 2.08 Log Kow (Exper. database match) = 1.81 Exper. Ref: Debnath,AK et al. (1992) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.19 (Adapted Stein & Brown method) Melting Pt (deg C): 161.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.09E-006 (Modified Grain method) MP (exp database): 137 deg C BP (exp database): 356 deg C Subcooled liquid VP: 9.51E-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): 723.9 log Kow used: 1.81 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 60 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 77.542 mg/L Wat Sol (Exper. database match) = 60.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-013 atm-m3/mole Group Method: 4.66E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.148E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (exp database) Log Kaw used: -11.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.941 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4276 Biowin2 (Non-Linear Model) : 0.5553 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2732 (weeks-months) Biowin4 (Primary Survey Model) : 3.4328 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1106 Biowin6 (MITI Non-Linear Model): 0.0273 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0952 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): 0.0127 Pa (9.51E-005 mm Hg) Log Koa (Koawin est ): 12.941 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000237 Octanol/air (Koa) model: 2.14 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00847 Mackay model : 0.0186 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 134.7015 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.953 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0135 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1447 Log Koc: 3.160 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 = 0.694 (BCF = 4.94) log Kow used: 1.81 (expkow database) Volatilization from Water: Henry LC: 4.66E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.964E+007 hours (8.182E+005 days) Half-Life from Model Lake : 2.142E+008 hours (8.926E+006 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 0.00048 1.91 1000 Water 26.7 900 1000 Soil 73.2 1.8e+003 1000 Sediment 0.0846 8.1e+003 0 Persistence Time: 1.32e+003 hr
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