ChemSpider 2D Image | 2-dibutylaminoethylamine | C10H24N2

2-dibutylaminoethylamine

  • Molecular FormulaC10H24N2
  • Average mass172.311 Da
  • Monoisotopic mass172.193954 Da
  • ChemSpider ID69508

More details:






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

1,2-Ethanediamine, N1,N1-dibutyl- [ACD/Index Name]
2-amino-ethyl-dibutyl-amine
2-dibutylaminoethylamine
2-di-n-Butylaminoethylamine
3529-09-7 [RN]
MFCD00042827 [MDL number]
N,N-Dibutyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N,N-Dibutyl-1,2-ethanediamine [ACD/IUPAC Name]
N,N-Dibutyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
N,N-Dibutylethane-1,2-diamine
More...

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

07.09.3529 [DBID]
07093529 [DBID]
3529-09-07 [DBID]
MFCD00015230 [DBID]
NSC100948 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 218.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 87.8±0.0 °C
Index of Refraction: 1.456
Molar Refractivity: 55.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): -1.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.25
Polar Surface Area: 29 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 204.5±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0436  (Modified Grain method)
    Subcooled liquid VP: 0.0532 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):  1.184e+004
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29976 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-008  atm-m3/mole
   Group Method:   1.81E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.349E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -5.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8309
   Biowin2 (Non-Linear Model)     :   0.9584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1847  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8925  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5441
   Biowin6 (MITI Non-Linear Model):   0.4755
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6482
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.09 Pa (0.0532 mm Hg)
  Log Koa (Koawin est  ): 7.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.23E-007 
       Octanol/air (Koa) model:  2.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.53E-005 
       Mackay model           :  3.38E-005 
       Octanol/air (Koa) model:  0.0018 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.1944 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.46E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1719
      Log Koc:  3.235 

 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 = 0.844 (BCF = 6.984)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.246E+004  hours   (1769 days)
    Half-Life from Model Lake : 4.633E+005  hours   (1.931E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.132           1.9          1000       
   Water     28.2            360          1000       
   Soil      71.6            720          1000       
   Sediment  0.101           3.24e+003    0          
     Persistence Time: 498 hr




                    

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