ChemSpider 2D Image | 4-butyl-N,N-dimethylaniline | C12H19N

4-butyl-N,N-dimethylaniline

  • Molecular FormulaC12H19N
  • Average mass177.286 Da
  • Monoisotopic mass177.151749 Da
  • ChemSpider ID277494

More details:

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

13330-29-5 [RN]
4-Butyl-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-butyl-N,N-dimethylaniline [ACD/IUPAC Name]
4-Butyl-N,N-diméthylaniline [French] [ACD/IUPAC Name]
Benzenamine, 4-butyl-N,N-dimethyl- [ACD/Index Name]
"4-BUTYL-N,N-DIMETHYLANILINE"
(4-butylphenyl)dimethylamine
1-(But-1-yl)-4-(dimethylamino)benzene
4-(But-1-yl)-N,N-dimethylaniline
4-(But-1-yl)-N,N-dimethylaniline|1-(But-1-yl)-4-(dimethylamino)benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC229364 [DBID]
ZINC01758113 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 260.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.9±3.0 kJ/mol
Flash Point: 105.7±11.7 °C
Index of Refraction: 1.527
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 208.40
ACD/KOC (pH 5.5): 1317.81
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 399.01
ACD/KOC (pH 7.4): 2523.09
Polar Surface Area: 3 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 193.3±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0296  (Modified Grain method)
    Subcooled liquid VP: 0.0308 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):  14.95
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.506 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.619E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -2.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6210
   Biowin2 (Non-Linear Model)     :   0.6658
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7761  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1771
   Biowin6 (MITI Non-Linear Model):   0.1035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2467
 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):  4.11 Pa (0.0308 mm Hg)
  Log Koa (Koawin est  ): 6.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31E-007 
       Octanol/air (Koa) model:  4.21E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.64E-005 
       Mackay model           :  5.84E-005 
       Octanol/air (Koa) model:  3.37E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.4076 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.24E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  820.5
      Log Koc:  2.914 

 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 = 2.527 (BCF = 336.7)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.000221 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.886  hours
    Half-Life from Model Lake :        165  hours   (6.873 days)

 Removal In Wastewater Treatment:
    Total removal:              43.88  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    37.76  percent
    Total to Air:                5.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.172           1.24         1000       
   Water     18.3            360          1000       
   Soil      78              720          1000       
   Sediment  3.53            3.24e+003    0          
     Persistence Time: 440 hr

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