ChemSpider 2D Image | 4-Bromo-N-(2,6-dimethylphenyl)-2,6-dimethylaniline | C16H18BrN

4-Bromo-N-(2,6-dimethylphenyl)-2,6-dimethylaniline

  • Molecular FormulaC16H18BrN
  • Average mass304.225 Da
  • Monoisotopic mass303.062256 Da
  • ChemSpider ID2120523

More details:

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

4-Brom-N-(2,6-dimethylphenyl)-2,6-dimethylanilin [German] [ACD/IUPAC Name]
4-Bromo-N-(2,6-dimethylphenyl)-2,6-dimethylaniline [ACD/IUPAC Name]
4-Bromo-N-(2,6-diméthylphényl)-2,6-diméthylaniline [French] [ACD/IUPAC Name]
Benzenamine, 4-bromo-N-(2,6-dimethylphenyl)-2,6-dimethyl- [ACD/Index Name]
(4-bromo-2,6-dimethylphenyl)(2,6-dimethylphenyl)amine

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

ZINC03880707 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 366.8±30.0 °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: 175.6±24.6 °C
Index of Refraction: 1.615
Molar Refractivity: 82.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.98
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5315.62
ACD/KOC (pH 5.5): 16156.36
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5315.62
ACD/KOC (pH 7.4): 16156.38
Polar Surface Area: 12 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 236.8±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) =  6.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-006  (Modified Grain method)
    Subcooled liquid VP: 4.54E-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):  0.04207
       log Kow used: 6.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13214 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.587E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.37  (KowWin est)
  Log Kaw used:  -4.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4773
   Biowin2 (Non-Linear Model)     :   0.0699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9565  (months      )
   Biowin4 (Primary Survey Model) :   2.8728  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0231
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4060
 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):  0.00605 Pa (4.54E-005 mm Hg)
  Log Koa (Koawin est  ): 10.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000496 
       Octanol/air (Koa) model:  0.0226 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0176 
       Mackay model           :  0.0381 
       Octanol/air (Koa) model:  0.644 

 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): 0.0279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.284E+004
      Log Koc:  4.359 

 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 = 4.205 (BCF = 1.604e+004)
       log Kow used: 6.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1646  hours   (68.59 days)
    Half-Life from Model Lake : 1.811E+004  hours   (754.4 days)

 Removal In Wastewater Treatment:
    Total removal:              93.23  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.45  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       0.0142          1.28         1000       
   Water     2.15            1.44e+003    1000       
   Soil      33.2            2.88e+003    1000       
   Sediment  64.7            1.3e+004     0          
     Persistence Time: 4.21e+003 hr

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