ChemSpider 2D Image | N,N-Diethyl-N'-isobutyl-1,2-ethanediamine | C10H24N2

N,N-Diethyl-N'-isobutyl-1,2-ethanediamine

  • Molecular FormulaC10H24N2
  • Average mass172.311 Da
  • Monoisotopic mass172.193954 Da
  • ChemSpider ID19539481

More details:






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

1,2-Ethanediamine, N1,N1-diethyl-N2-(2-methylpropyl)- [ACD/Index Name]
N,N-Diethyl-N'-isobutyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N,N-Diethyl-N'-isobutyl-1,2-ethanediamine [ACD/IUPAC Name]
N,N-Diéthyl-N'-isobutyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
50342-06-8 [RN]
diethyl({2-[(2-methylpropyl)amino]ethyl})amine
MFCD11099623 [MDL number]
N,N-diethyl-N'-isobutylethane-1,2-diamine

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

Density: 0.8±0.1 g/cm3
Boiling Point: 205.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.2±3.0 kJ/mol
Flash Point: 45.0±9.4 °C
Index of Refraction: 1.443
Molar Refractivity: 55.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): -2.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 15 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 27.5±3.0 dyne/cm
Molar Volume: 210.0±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.214  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.438e+004
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2214e+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 :   4.52E-008  atm-m3/mole
   Group Method:   3.30E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.374E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -5.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6141
   Biowin2 (Non-Linear Model)     :   0.3656
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5880  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3544  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3460
   Biowin6 (MITI Non-Linear Model):   0.1904
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4157
 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):  26.3 Pa (0.197 mm Hg)
  Log Koa (Koawin est  ): 7.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-007 
       Octanol/air (Koa) model:  1.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.13E-006 
       Mackay model           :  9.14E-006 
       Octanol/air (Koa) model:  0.000862 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.4798 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.707 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.63E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1082
      Log Koc:  3.034 

 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 = 0.768 (BCF = 5.862)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.329E+004  hours   (970.5 days)
    Half-Life from Model Lake : 2.542E+005  hours   (1.059E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.0691          1.41         1000       
   Water     31              900          1000       
   Soil      68.9            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 863 hr




                    

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