ChemSpider 2D Image | BIS-(3,4-DIMETHYL-PHENYL)-AMINE | C16H19N

BIS-(3,4-DIMETHYL-PHENYL)-AMINE

  • Molecular FormulaC16H19N
  • Average mass225.329 Da
  • Monoisotopic mass225.151749 Da
  • ChemSpider ID534143

More details:

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

55389-75-8 [RN]
Aniline, N-(3,4-dimethylphenyl)-3,4-dimethyl-
Benzenamine, N-(3,4-dimethylphenyl)-3,4-dimethyl- [ACD/Index Name]
BIS-(3,4-DIMETHYL-PHENYL)-AMINE
N-(3,4-Dimethylphenyl)-3,4-dimethylanilin [German] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-3,4-dimethylaniline [ACD/IUPAC Name]
N-(3,4-Diméthylphényl)-3,4-diméthylaniline [French] [ACD/IUPAC Name]
[55389-75-8] [RN]
151386-72-0 [RN]
3,3',4,4'-Tetramethyldiphenylamine
More...

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

CCRIS 4693 [DBID]
ZINC01045362 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 367.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 184.6±14.7 °C
Index of Refraction: 1.595
Molar Refractivity: 74.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 4.93
ACD/BCF (pH 5.5): 3306.52
ACD/KOC (pH 5.5): 11500.49
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 3307.69
ACD/KOC (pH 7.4): 11504.56
Polar Surface Area: 12 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 220.6±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000246 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):  0.673
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5766 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.714E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -4.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6252
   Biowin2 (Non-Linear Model)     :   0.5524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2669  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1401  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0992
   Biowin6 (MITI Non-Linear Model):   0.0371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5014
 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):  0.0328 Pa (0.000246 mm Hg)
  Log Koa (Koawin est  ): 9.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E-005 
       Octanol/air (Koa) model:  0.00116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00329 
       Mackay model           :  0.00726 
       Octanol/air (Koa) model:  0.085 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5440 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00528 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.353E+004
      Log Koc:  4.131 

 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 = 3.520 (BCF = 3311)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      564.9  hours   (23.54 days)
    Half-Life from Model Lake :       6289  hours   (262 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0327          1.28         1000       
   Water     7.42            900          1000       
   Soil      46.9            1.8e+003     1000       
   Sediment  45.6            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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