ChemSpider 2D Image | NN-Dibutylacrylamide | C11H21NO

NN-Dibutylacrylamide

  • Molecular FormulaC11H21NO
  • Average mass183.290 Da
  • Monoisotopic mass183.162308 Da
  • ChemSpider ID8595285

More details:

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

2274-13-7 [RN]
2-Propenamide, N,N-dibutyl- [ACD/Index Name]
4N4&V1U1 [WLN]
N,N-Dibutyl-2-propenamide
N,N-Dibutylacrylamid [German] [ACD/IUPAC Name]
N,N-Dibutylacrylamide [ACD/IUPAC Name]
N,N-Dibutylacrylamide [French] [ACD/IUPAC Name]
NN-Dibutylacrylamide
2-Propenamide,N,N-dibutyl-
MFCD00048762
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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: 291.7±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.1±3.0 kJ/mol
    Flash Point: 122.4±9.9 °C
    Index of Refraction: 1.452
    Molar Refractivity: 56.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 53.54
    ACD/KOC (pH 5.5): 601.16
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 53.54
    ACD/KOC (pH 7.4): 601.16
    Polar Surface Area: 20 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 29.8±3.0 dyne/cm
    Molar Volume: 209.6±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00492  (Modified Grain method)
    Subcooled liquid VP: 0.00822 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):  208.8
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  335.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.683E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -5.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0873
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3366  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3269  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6093
   Biowin6 (MITI Non-Linear Model):   0.6945
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5910
 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):  1.1 Pa (0.00822 mm Hg)
  Log Koa (Koawin est  ): 8.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E-006 
       Octanol/air (Koa) model:  2.54E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.89E-005 
       Mackay model           :  0.000219 
       Octanol/air (Koa) model:  0.00203 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.0836 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.284 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  777.5
      Log Koc:  2.891 

 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 = 1.469 (BCF = 29.41)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5083  hours   (211.8 days)
    Half-Life from Model Lake : 5.556E+004  hours   (2315 days)

 Removal In Wastewater Treatment:
    Total removal:               4.43  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.813           6.31         1000       
   Water     26.6            208          1000       
   Soil      72.3            416          1000       
   Sediment  0.253           1.87e+003    0          
     Persistence Time: 300 hr

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