3,3′-Dimethoxybiphenyl-4,4′-diamine C14H16N2O2 structure

C14H16N2O2 structure
Molecular Formula C14H16N2O2
Average mass 244.289 Da
Density 1.2±0.1 g/cm3
Boiling Point 391.3±37.0 °C at 760 mmHg
Flash Point 206.1±0.0 °C
Molar Refractivity 72.7±0.3 cm3
Polarizability 28.8±0.5 10-24cm3
Surface Tension 48.0±3.0 dyne/cm
Molar Volume 207.3±3.0 cm3

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 391.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 206.1±0.0 °C
Index of Refraction: 1.619
Molar Refractivity: 72.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.23
ACD/KOC (pH 5.5): 223.15
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.50
ACD/KOC (pH 7.4): 258.70
Polar Surface Area: 71 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 207.3±3.0 cm3

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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