ChemSpider 2D Image | 4-diethylaminobutylamine | C8H20N2

4-diethylaminobutylamine

  • Molecular FormulaC8H20N2
  • Average mass144.258 Da
  • Monoisotopic mass144.162643 Da
  • ChemSpider ID105419

More details:

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

(4-aminobutyl)diethylamine
1,4-Butanediamine, N1,N1-diethyl- [ACD/Index Name]
27431-62-5 [RN]
4-(Diethylamino)butylamine
4-diethylaminobutylamine
N,N-Diethyl-1,4-butandiamin [German] [ACD/IUPAC Name]
N,N-Diethyl-1,4-butanediamine [ACD/IUPAC Name]
N,N-Diéthyl-1,4-butanediamine [French] [ACD/IUPAC Name]
N,N-Diethylbutane-1,4-diamine
N1,N1-diethyl-1,4-butanediamine
More...

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

MFCD00014836 [DBID]
BAS 07637552 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20-26-36/37/39-45 Alfa Aesar H50278
      34 Alfa Aesar H50278
      8 Alfa Aesar H50278
      Danger Alfa Aesar H50278
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar H50278
      H314 Alfa Aesar H50278
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar H50278

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

Density: 0.8±0.1 g/cm3
Boiling Point: 193.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.0±3.0 kJ/mol
Flash Point: 70.8±14.2 °C
Index of Refraction: 1.453
Molar Refractivity: 46.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): -3.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 29 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 171.5±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.394  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.094e+005
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9761e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-008  atm-m3/mole
   Group Method:   9.09E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.836E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -6.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6274
   Biowin2 (Non-Linear Model)     :   0.4619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6500  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3949  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5287
   Biowin6 (MITI Non-Linear Model):   0.4632
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0647
 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):  48 Pa (0.36 mm Hg)
  Log Koa (Koawin est  ): 7.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25E-008 
       Octanol/air (Koa) model:  4.06E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.26E-006 
       Mackay model           :  5E-006 
       Octanol/air (Koa) model:  0.000324 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.9011 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.63E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  505.2
      Log Koc:  2.703 

 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 = 0.088 (BCF = 1.224)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.736E+004  hours   (3223 days)
    Half-Life from Model Lake : 8.441E+005  hours   (3.517E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0667          1.99         1000       
   Water     43.8            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  0.0929          8.1e+003     0          
     Persistence Time: 813 hr

Click to predict properties on the Chemicalize site


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