ChemSpider 2D Image | N-(4-aminobutyl)butane-1,4-diamine | C12H30N4

N-(4-aminobutyl)butane-1,4-diamine

  • Molecular FormulaC12H30N4
  • Average mass230.393 Da
  • Monoisotopic mass230.247040 Da
  • ChemSpider ID4954466

More details:

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

1,4-Butanediamine, N,N'-bis(4-aminobutyl)-
1,4-Butanediamine, N1,N4-bis(4-aminobutyl)- [ACD/Index Name]
4427-76-3 [RN]
N-(4-aminobutyl)butane-1,4-diamine
N,N'-Bis(4-aminobutyl)-1,4-butandiamin [German] [ACD/IUPAC Name]
N,N'-Bis(4-aminobutyl)-1,4-butanediamine [ACD/IUPAC Name]
N,N'-Bis(4-aminobutyl)-1,4-butanediamine [French] [ACD/IUPAC Name]
N,N'-bis(4-aminobutyl)butane-1,4-diamine
(4-AMINOBUTYL)({4-[(4-AMINOBUTYL)AMINO]BUTYL})AMINE
1,14-diamino-5,10-diazatetradecane
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 350.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 194.6±22.6 °C
Index of Refraction: 1.483
Molar Refractivity: 71.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: -0.36
ACD/LogD (pH 5.5): -6.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 251.6±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) =  0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00016 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):  1.709e+005
       log Kow used: 0.30 (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 :   5.09E-016  atm-m3/mole
   Group Method:   5.35E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.051E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (KowWin est)
  Log Kaw used:  -13.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2532
   Biowin2 (Non-Linear Model)     :   0.9849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7878  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6884  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7528
   Biowin6 (MITI Non-Linear Model):   0.4725
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.8571
 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):  0.0213 Pa (0.00016 mm Hg)
  Log Koa (Koawin est  ): 13.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000141 
       Octanol/air (Koa) model:  23.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00505 
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.5825 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00809 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.22E+004
      Log Koc:  4.086 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-018 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.661E+014  hours   (6.921E+012 days)
    Half-Life from Model Lake : 1.812E+015  hours   (7.551E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.25e-010       1.07         1000       
   Water     38              360          1000       
   Soil      62              720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 586 hr

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