ChemSpider 2D Image | 2-Methoxy-N~4~-phenyl-1,4-benzenediamine | C13H14N2O

2-Methoxy-N4-phenyl-1,4-benzenediamine

  • Molecular FormulaC13H14N2O
  • Average mass214.263 Da
  • Monoisotopic mass214.110611 Da
  • ChemSpider ID531821

More details:

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

1,4-Benzenediamine, 2-methoxy-N4-phenyl- [ACD/Index Name]
2-Methoxy-N4-phenyl-1,4-benzenediamine [ACD/IUPAC Name]
2-Méthoxy-N4-phényl-1,4-benzènediamine [French] [ACD/IUPAC Name]
2-Methoxy-N4-phenyl-1,4-benzoldiamin [German] [ACD/IUPAC Name]
2-METHOXY-N4-PHENYL-1,4-PHENYLENEDIAMINE
5840-10-8 [RN]
MFCD00008370 [MDL number]
(4-amino-3-methoxyphenyl)phenylamine
[5840-10-8] [RN]
08/10/5840
More...

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

323780_ALDRICH [DBID]
5840/10/8 0:00:00 [DBID]
CCRIS 4693 [DBID]
ZINC00120608 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 370.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 177.9±23.7 °C
Index of Refraction: 1.653
Molar Refractivity: 66.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 32.08
ACD/KOC (pH 5.5): 394.53
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.75
ACD/KOC (pH 7.4): 476.60
Polar Surface Area: 47 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 181.8±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.07E-006  (Modified Grain method)
    Subcooled liquid VP: 8.26E-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):  871
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  383.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.936E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -9.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4380
   Biowin2 (Non-Linear Model)     :   0.5497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4197  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4038  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0207
   Biowin6 (MITI Non-Linear Model):   0.0217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1664
 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):  0.011 Pa (8.26E-005 mm Hg)
  Log Koa (Koawin est  ): 10.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000272 
       Octanol/air (Koa) model:  0.0222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00974 
       Mackay model           :  0.0213 
       Octanol/air (Koa) model:  0.64 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2221
      Log Koc:  3.347 

 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 = 0.767 (BCF = 5.848)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.896E+007  hours   (1.623E+006 days)
    Half-Life from Model Lake :  4.25E+008  hours   (1.771E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.00022         1.28         1000       
   Water     24.7            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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