ChemSpider 2D Image | 4-Dibutylaminobut-2-yn-1-ol | C12H23NO

4-Dibutylaminobut-2-yn-1-ol

  • Molecular FormulaC12H23NO
  • Average mass197.317 Da
  • Monoisotopic mass197.177963 Da
  • ChemSpider ID515475

More details:






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

2-Butyn-1-ol, 4-(dibutylamino)- [ACD/Index Name]
4-(Dibutylamino)-2-butin-1-ol [German] [ACD/IUPAC Name]
4-(Dibutylamino)-2-butyn-1-ol [ACD/IUPAC Name]
4-(Dibutylamino)-2-butyn-1-ol [French] [ACD/IUPAC Name]
4-(Dibutylamino)but-2-yn-1-ol
4-Dibutylaminobut-2-yn-1-ol
24642-55-5 [RN]
dibutyl(4-hydroxy-2-butynyl)amine

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

Density: 0.9±0.1 g/cm3
Boiling Point: 295.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.1±6.0 kJ/mol
Flash Point: 116.8±20.4 °C
Index of Refraction: 1.479
Molar Refractivity: 60.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.93
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 20.87
ACD/KOC (pH 7.4): 254.11
Polar Surface Area: 23 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 214.7±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000142 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):  5212
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4030.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.938E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -7.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8239
   Biowin2 (Non-Linear Model)     :   0.9421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2650  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9426  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5976
   Biowin6 (MITI Non-Linear Model):   0.6150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6927
 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):  0.0189 Pa (0.000142 mm Hg)
  Log Koa (Koawin est  ): 9.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000158 
       Octanol/air (Koa) model:  0.00107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00569 
       Mackay model           :  0.0125 
       Octanol/air (Koa) model:  0.0788 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.9215 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.973 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): 0.0091 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  235.4
      Log Koc:  2.372 

 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 = 1.054 (BCF = 11.33)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.686E+005  hours   (3.203E+004 days)
    Half-Life from Model Lake : 8.385E+006  hours   (3.494E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       0.0297          1.95         1000       
   Water     21.7            208          1000       
   Soil      78.1            416          1000       
   Sediment  0.0953          1.87e+003    0          
     Persistence Time: 425 hr




                    

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