ChemSpider 2D Image | dibutylaniline | C14H23N

dibutylaniline

  • Molecular FormulaC14H23N
  • Average mass205.339 Da
  • Monoisotopic mass205.183044 Da
  • ChemSpider ID55101

More details:






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

210-335-6 [EINECS]
613-29-6 [RN]
Aniline, N,N-dibutyl-
Benzenamine, N,N-dibutyl- [ACD/Index Name]
dibutylaniline
MFCD00035799 [MDL number]
N,N-Dibutylanilin [German] [ACD/IUPAC Name]
N,N-Dibutylaniline [French] [ACD/IUPAC Name]
N,N-DIBUTYLANILINE [ACD/IUPAC Name]
N,N-Dibutylbenzenamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

304468_ALDRICH [DBID]
ZINC01850961 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 274.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 117.5±11.7 °C
Index of Refraction: 1.516
Molar Refractivity: 68.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 408.65
ACD/KOC (pH 5.5): 1489.81
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2607.21
ACD/KOC (pH 7.4): 9504.99
Polar Surface Area: 3 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 226.5±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00709  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -32.2 deg C
    BP  (exp database):  274.8 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.752
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.658 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.093E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -1.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7895
   Biowin2 (Non-Linear Model)     :   0.9663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1093  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8065  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3548
   Biowin6 (MITI Non-Linear Model):   0.2639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1364
 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):  0.981 Pa (0.00736 mm Hg)
  Log Koa (Koawin est  ): 6.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06E-006 
       Octanol/air (Koa) model:  1.69E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00011 
       Mackay model           :  0.000245 
       Octanol/air (Koa) model:  0.000135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.3811 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3330
      Log Koc:  3.522 

 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 = 3.240 (BCF = 1739)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.000469 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.251  hours
    Half-Life from Model Lake :      155.6  hours   (6.484 days)

 Removal In Wastewater Treatment:
    Total removal:              82.16  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    78.80  percent
    Total to Air:                2.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.177           1.48         1000       
   Water     13.4            360          1000       
   Soil      66.6            720          1000       
   Sediment  19.8            3.24e+003    0          
     Persistence Time: 519 hr




                    

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