ChemSpider 2D Image | 3-Dibutylamino-1-propyne | C11H21N

3-Dibutylamino-1-propyne

  • Molecular FormulaC11H21N
  • Average mass167.291 Da
  • Monoisotopic mass167.167404 Da
  • ChemSpider ID122341

More details:

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

1-Butanamine, N-butyl-N-2-propyn-1-yl- [ACD/Index Name]
3-Dibutylamino-1-propyne
6336-58-9 [RN]
Dibutyl(prop-2-yn-1-yl)amine
MFCD00041673 [MDL number]
N,N-Dibutyl-2-propyn-1-amine
N-Butyl-N-(2-propin-1-yl)-1-butanamin [German] [ACD/IUPAC Name]
N-Butyl-N-(2-propyn-1-yl)-1-butanamine [ACD/IUPAC Name]
N-Butyl-N-(2-propyn-1-yl)-1-butanamine [French] [ACD/IUPAC Name]
N-Butyl-N-(prop-2-yn-1-yl)butan-1-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC38942 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 224.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 81.4±16.7 °C
Index of Refraction: 1.455
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.60
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 42.44
ACD/KOC (pH 7.4): 386.98
Polar Surface Area: 3 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 201.1±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.197  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1203
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  294.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.605E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -2.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6795
   Biowin2 (Non-Linear Model)     :   0.8907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1713  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8565  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4763
   Biowin6 (MITI Non-Linear Model):   0.4754
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8514
 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):  24.3 Pa (0.182 mm Hg)
  Log Koa (Koawin est  ): 5.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-007 
       Octanol/air (Koa) model:  2.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.47E-006 
       Mackay model           :  9.89E-006 
       Octanol/air (Koa) model:  1.75E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.5126 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.183 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 7.18E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2287
      Log Koc:  3.359 

 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 = 1.761 (BCF = 57.65)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.69  hours
    Half-Life from Model Lake :      312.3  hours   (13.01 days)

 Removal In Wastewater Treatment:
    Total removal:               9.86  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.56  percent
    Total to Air:                2.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.281           2.37         1000       
   Water     23.2            360          1000       
   Soil      76              720          1000       
   Sediment  0.567           3.24e+003    0          
     Persistence Time: 442 hr

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