ChemSpider 2D Image | 4-aminooxybutylamine | C4H12N2O

4-aminooxybutylamine

  • Molecular FormulaC4H12N2O
  • Average mass104.151 Da
  • Monoisotopic mass104.094963 Da
  • ChemSpider ID145491

More details:

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

1-Butanamine, 4-(aminooxy)- [ACD/Index Name]
4-(Aminooxy)-1-butanamin [German] [ACD/IUPAC Name]
4-(Aminooxy)-1-butanamine [ACD/IUPAC Name]
4-(Aminooxy)-1-butanamine [French] [ACD/IUPAC Name]
4-(Aminooxy)butan-1-amine
4-aminooxybutylamine
1-aminooxy-4-aminobutane
69182-55-4 [RN]
8063-38-5 [RN]
MFCD14584443
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 216.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.3±3.0 kJ/mol
Flash Point: 99.8±16.3 °C
Index of Refraction: 1.455
Molar Refractivity: 29.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.28
ACD/LogD (pH 5.5): -3.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 61 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 108.3±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) =  -0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  171.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.40 (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 :   5.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.960E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (KowWin est)
  Log Kaw used:  -7.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8518
   Biowin2 (Non-Linear Model)     :   0.9334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9934  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7407  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6332
   Biowin6 (MITI Non-Linear Model):   0.7216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1173
 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):  173 Pa (1.3 mm Hg)
  Log Koa (Koawin est  ): 7.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-008 
       Octanol/air (Koa) model:  4.49E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.25E-007 
       Mackay model           :  1.38E-006 
       Octanol/air (Koa) model:  0.000359 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.7169 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.304 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  206.4
      Log Koc:  2.315 

 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: -0.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.121E+006  hours   (4.671E+004 days)
    Half-Life from Model Lake : 1.223E+007  hours   (5.096E+005 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       0.0123          4.61         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 573 hr

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