ChemSpider 2D Image | 4-(Diethylamino)aniline | C10H16N2

4-(Diethylamino)aniline

  • Molecular FormulaC10H16N2
  • Average mass164.247 Da
  • Monoisotopic mass164.131348 Da
  • ChemSpider ID13839884

More details:

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

1,4-Benzenediamine, N1,N1-diethyl- [ACD/Index Name]
202-214-1 [EINECS]
2198-58-5 [RN]
4-(Diethylamino)aniline [ACD/IUPAC Name]
4-Amino-N,N-diethylaniline [ACD/IUPAC Name]
879361 [Beilstein]
MFCD00007861 [MDL number]
N,N-Diethyl-1,4-benzenediamine [ACD/IUPAC Name]
N,N-Diéthyl-1,4-benzènediamine [French] [ACD/IUPAC Name]
N,N-Diethyl-1,4-benzoldiamin [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0QQA4DFV2J [DBID]
07660_FLUKA [DBID]
261513_ALDRICH [DBID]
CCRIS 4620 [DBID]
HSDB 5281 [DBID]
NCGC00091343-01 [DBID]
NSC 147488 [DBID]
NSC147488 [DBID]
PPD 89 [DBID]
UNII:0QQA4DFV2J [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 261.0±0.0 °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: 108.9±15.0 °C
Index of Refraction: 1.579
Molar Refractivity: 54.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.21
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 2.13
ACD/KOC (pH 7.4): 35.93
Polar Surface Area: 29 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 162.7±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00629  (Modified Grain method)
    BP  (exp database):  261 deg C
    Subcooled liquid VP: 0.0151 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):  806.1
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1198.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.686E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -5.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2303
   Biowin2 (Non-Linear Model)     :   0.0307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4464  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2144  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1135
   Biowin6 (MITI Non-Linear Model):   0.0520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0055
 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):  2.01 Pa (0.0151 mm Hg)
  Log Koa (Koawin est  ): 7.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-006 
       Octanol/air (Koa) model:  1.96E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-005 
       Mackay model           :  0.000119 
       Octanol/air (Koa) model:  0.00156 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.7070 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.65E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  466.1
      Log Koc:  2.668 

 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 = 1.022 (BCF = 10.51)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.408E+004  hours   (586.6 days)
    Half-Life from Model Lake : 1.537E+005  hours   (6404 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.0575          1.18         1000       
   Water     25.8            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.137           8.1e+003     0          
     Persistence Time: 921 hr

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