ChemSpider 2D Image | 3-Dibutylamino-1-propanol | C11H25NO

3-Dibutylamino-1-propanol

  • Molecular FormulaC11H25NO
  • Average mass187.322 Da
  • Monoisotopic mass187.193619 Da
  • ChemSpider ID67467

More details:

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

1-Propanol, 3-(dibutylamino)- [ACD/Index Name]
2050-51-3 [RN]
218-091-2 [EINECS]
3-(Dibutylamino)-1-propanol [ACD/IUPAC Name]
3-(Dibutylamino)-1-propanol [German] [ACD/IUPAC Name]
3-(Dibutylamino)-1-propanol [French] [ACD/IUPAC Name]
3-(Dibutylamino)propan-1-ol
3-(N,N-dibutylamino)-1-propanol
3-Dibutylamino-1-propanol
γ-Di-n-butylaminopropanol [German]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00152393 [DBID]
BRN 1741200 [DBID]
NSC6332 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 275.6±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 59.7±6.0 kJ/mol
    Flash Point: 95.8±16.4 °C
    Index of Refraction: 1.455
    Molar Refractivity: 58.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): -0.68
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.32
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.14
    Polar Surface Area: 23 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 32.3±3.0 dyne/cm
    Molar Volume: 214.9±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000571  (Modified Grain method)
    Subcooled liquid VP: 0.000775 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):  3764
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4089.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-008  atm-m3/mole
   Group Method:   1.44E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.739E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -6.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8287
   Biowin2 (Non-Linear Model)     :   0.9494
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2870  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9571  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6767
   Biowin6 (MITI Non-Linear Model):   0.7661
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6667
 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):  0.103 Pa (0.000775 mm Hg)
  Log Koa (Koawin est  ): 8.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9E-005 
       Octanol/air (Koa) model:  0.000147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00105 
       Mackay model           :  0.00232 
       Octanol/air (Koa) model:  0.0116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.0843 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.177 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  127.6
      Log Koc:  2.106 

 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 = 1.227 (BCF = 16.87)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.565E+004  hours   (2319 days)
    Half-Life from Model Lake : 6.072E+005  hours   (2.53E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.206           2.35         1000       
   Water     24.8            208          1000       
   Soil      74.9            416          1000       
   Sediment  0.146           1.87e+003    0          
     Persistence Time: 339 hr

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