ChemSpider 2D Image | 4-Bromo-N,N-dibutylaniline | C14H22BrN

4-Bromo-N,N-dibutylaniline

  • Molecular FormulaC14H22BrN
  • Average mass284.235 Da
  • Monoisotopic mass283.093567 Da
  • ChemSpider ID10763615

More details:

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

4-Brom-N,N-dibutylanilin [German] [ACD/IUPAC Name]
4-Bromo-N,N-dibutylaniline [ACD/IUPAC Name]
4-Bromo-N,N-dibutylaniline [French] [ACD/IUPAC Name]
Benzenamine, 4-bromo-N,N-dibutyl- [ACD/Index Name]
1-bromo-4-(N,N-dibutyl)aniline
53358-54-6 [RN]
N,N-Dibutyl-4-bromoaniline

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

Density: 1.2±0.0 g/cm3
Boiling Point: 347.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 59.2±0.0 kJ/mol
Flash Point: 163.8±0.0 °C
Index of Refraction: 1.539
Molar Refractivity: 76.1±0.0 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.53
ACD/LogD (pH 5.5): 6.27
ACD/BCF (pH 5.5): 29637.65
ACD/KOC (pH 5.5): 46661.91
ACD/LogD (pH 7.4): 6.52
ACD/BCF (pH 7.4): 53241.43
ACD/KOC (pH 7.4): 83824.02
Polar Surface Area: 3 Å2
Polarizability: 30.1±0.0 10-24cm3
Surface Tension: 37.0±0.0 dyne/cm
Molar Volume: 242.6±0.0 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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000167  (Modified Grain method)
    Subcooled liquid VP: 0.000693 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):  0.1123
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3293 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.562E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -2.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5135
   Biowin2 (Non-Linear Model)     :   0.2243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7769  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5343  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2787
   Biowin6 (MITI Non-Linear Model):   0.1277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2592
 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):  0.0924 Pa (0.000693 mm Hg)
  Log Koa (Koawin est  ): 8.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25E-005 
       Octanol/air (Koa) model:  3.29E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00117 
       Mackay model           :  0.00259 
       Octanol/air (Koa) model:  0.00262 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.8313 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.865 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5393
      Log Koc:  3.732 

 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 = 3.926 (BCF = 8425)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  0.000187 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.999  hours
    Half-Life from Model Lake :      217.7  hours   (9.072 days)

 Removal In Wastewater Treatment:
    Total removal:              92.23  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.28  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.218           3.73         1000       
   Water     7.19            360          1000       
   Soil      39.5            720          1000       
   Sediment  53.1            3.24e+003    0          
     Persistence Time: 877 hr

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