ChemSpider 2D Image | N'-[4-(Dimethylamino)butyl]-N,N-dimethyl-1,4-butanediamine | C12H29N3

N'-[4-(Dimethylamino)butyl]-N,N-dimethyl-1,4-butanediamine

  • Molecular FormulaC12H29N3
  • Average mass215.379 Da
  • Monoisotopic mass215.236145 Da
  • ChemSpider ID476341

More details:






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

1,4-Butanediamine, N'-[4-(dimethylamino)butyl]-N,N-dimethyl-
1,4-Butanediamine, N4-[4-(dimethylamino)butyl]-N1,N1-dimethyl- [ACD/Index Name]
N'-[4-(Dimethylamino)butyl]-N,N-dimethyl-1,4-butandiamin [German] [ACD/IUPAC Name]
N'-[4-(Dimethylamino)butyl]-N,N-dimethyl-1,4-butanediamine [ACD/IUPAC Name]
N'-[4-(Diméthylamino)butyl]-N,N-diméthyl-1,4-butanediamine [French] [ACD/IUPAC Name]
(4-{[4-(dimethylamino)butyl]amino}butyl)dimethylamine
17232-87-0 [RN]
2,7,12-Triazatridecane, 2,12-dimethyl-
4,4'-Bis(dimethylamino)dibutylamine, 8CI
Dibutylamine, 4,4'-bis(dimethylamino)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 0.9±0.1 g/cm3
Boiling Point: 274.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 100.6±13.1 °C
Index of Refraction: 1.462
Molar Refractivity: 68.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.92
ACD/LogD (pH 5.5): -3.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 19 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 249.9±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00379  (Modified Grain method)
    Subcooled liquid VP: 0.00765 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):  3.599e+004
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-011  atm-m3/mole
   Group Method:   1.38E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.984E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -9.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3883
   Biowin2 (Non-Linear Model)     :   0.0327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2380  (months      )
   Biowin4 (Primary Survey Model) :   3.0043  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3320
   Biowin6 (MITI Non-Linear Model):   0.1050
 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):  1.02 Pa (0.00765 mm Hg)
  Log Koa (Koawin est  ): 10.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.94E-006 
       Octanol/air (Koa) model:  0.00415 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000106 
       Mackay model           :  0.000235 
       Octanol/air (Koa) model:  0.249 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.4475 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2623
      Log Koc:  3.419 

 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 = 0.213 (BCF = 1.634)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.227E+007  hours   (2.594E+006 days)
    Half-Life from Model Lake : 6.793E+008  hours   (2.83E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.00014         1.03         1000       
   Water     40.6            1.44e+003    1000       
   Soil      59.3            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.34e+003 hr




                    

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