ChemSpider 2D Image | (2E)-N,N-Dibutyl-3-(4-methylphenyl)acrylamide | C18H27NO

(2E)-N,N-Dibutyl-3-(4-methylphenyl)acrylamide

  • Molecular FormulaC18H27NO
  • Average mass273.413 Da
  • Monoisotopic mass273.209259 Da
  • ChemSpider ID1619507

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N,N-Dibutyl-3-(4-methylphenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N,N-Dibutyl-3-(4-methylphenyl)acrylamide [ACD/IUPAC Name]
(2E)-N,N-Dibutyl-3-(4-méthylphényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N,N-dibutyl-3-(4-methylphenyl)-, (2E)- [ACD/Index Name]
(2E)-N,N-dibutyl-3-(4-methylphenyl)prop-2-enamide
(E)-N,N-dibutyl-3-(4-methylphenyl)prop-2-enamide
1648627-14-8 [RN]
MFCD03374206
N,N-Dibutyl-3-p-tolyl-acrylamide

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

ZINC02748260 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 429.1±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.4±3.0 kJ/mol
    Flash Point: 190.9±14.1 °C
    Index of Refraction: 1.532
    Molar Refractivity: 87.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.19
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 324.82
    ACD/KOC (pH 5.5): 2184.94
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 324.82
    ACD/KOC (pH 7.4): 2184.94
    Polar Surface Area: 20 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 36.7±3.0 dyne/cm
    Molar Volume: 283.1±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-006  (Modified Grain method)
    Subcooled liquid VP: 1.92E-005 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):  0.9516
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1729 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.69E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.427E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -6.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0991
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0626  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1283  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4094
   Biowin6 (MITI Non-Linear Model):   0.2648
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2710
 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):  0.00256 Pa (1.92E-005 mm Hg)
  Log Koa (Koawin est  ): 11.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00117 
       Octanol/air (Koa) model:  0.0764 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0406 
       Mackay model           :  0.0857 
       Octanol/air (Koa) model:  0.859 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.5403 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  57.2003 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.353 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.244 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0632 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.065E+004
      Log Koc:  4.705 

 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 = 3.144 (BCF = 1395)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  7.69E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.259E+005  hours   (5246 days)
    Half-Life from Model Lake : 1.374E+006  hours   (5.723E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.0871          3.99         1000       
   Water     14.3            360          1000       
   Soil      69.6            720          1000       
   Sediment  16              3.24e+003    0          
     Persistence Time: 778 hr

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