ChemSpider 2D Image | 4,4'-Oxydianiline | C12H12N2O

4,4'-Oxydianiline

  • Molecular FormulaC12H12N2O
  • Average mass200.236 Da
  • Monoisotopic mass200.094955 Da
  • ChemSpider ID7298

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

101-80-4 [RN]
202-977-0 [EINECS]
4,4'-Diaminodiphenyl ether
4,4'-Oxydianilin [German] [ACD/IUPAC Name]
4,4'-Oxydianiline [ACD/IUPAC Name]
4,4'-Oxydianiline [French] [ACD/IUPAC Name]
Benzenamine, 4,4'-oxybis- [ACD/Index Name]
Bis(4-aminophenyl)ether
Bis(p-aminophenyl) ether
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

248398_ALDRICH [DBID]
46117_RIEDEL [DBID]
516805_ALDRICH [DBID]
AI3-18375 [DBID]
AIDS019213 [DBID]
AIDS-019213 [DBID]
BIM-0028242.P001 [DBID]
BRN 0475735 [DBID]
C14759 [DBID]
CBMicro_028442 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 389.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 218.9±0.0 °C
Index of Refraction: 1.666
Molar Refractivity: 61.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 2.18
ACD/KOC (pH 5.5): 50.01
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.31
ACD/KOC (pH 7.4): 98.66
Polar Surface Area: 61 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 164.6±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) =  2.22
    Log Kow (Exper. database match) =  1.36
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-006  (Modified Grain method)
    MP  (exp database):  189 dec deg C
    BP  (exp database):  350 deg C
    Subcooled liquid VP: 0.000132 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):  3009
       log Kow used: 1.36 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  597.06 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-011  atm-m3/mole
   Group Method:   4.66E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.215E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (exp database)
  Log Kaw used:  -9.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3166
   Biowin2 (Non-Linear Model)     :   0.1977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4286  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4192  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0620
   Biowin6 (MITI Non-Linear Model):   0.0316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3050
 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):  0.0176 Pa (0.000132 mm Hg)
  Log Koa (Koawin est  ): 10.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00017 
       Octanol/air (Koa) model:  0.00935 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00612 
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  0.428 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1126
      Log Koc:  3.052 

 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 = 0.347 (BCF = 2.224)
       log Kow used: 1.36 (expkow database)

 Volatilization from Water:
    Henry LC:  4.66E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.778E+007  hours   (7.408E+005 days)
    Half-Life from Model Lake :  1.94E+008  hours   (8.081E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.000571        1.28         1000       
   Water     35.5            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form