ChemSpider 2D Image | (2E)-2-Benzylidene-4-methyl-3-oxo-N-phenylpentanamide | C19H19NO2

(2E)-2-Benzylidene-4-methyl-3-oxo-N-phenylpentanamide

  • Molecular FormulaC19H19NO2
  • Average mass293.360 Da
  • Monoisotopic mass293.141571 Da
  • ChemSpider ID9241440
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Benzyliden-4-methyl-3-oxo-N-phenylpentanamid [German] [ACD/IUPAC Name]
(2E)-2-Benzylidene-4-methyl-3-oxo-N-phenylpentanamide [ACD/IUPAC Name]
(2E)-2-Benzylidène-4-méthyl-3-oxo-N-phénylpentanamide [French] [ACD/IUPAC Name]
(2E)-4-Methyl-3-oxo-N-phenyl-2-(phenylmethylene)pentanamide
222320-17-4 [RN]
Pentanamide, 4-methyl-3-oxo-N-phenyl-2-(phenylmethylene)-, (2E)- [ACD/Index Name]
(2E)-4-METHYL-3-OXO-N-PHENYL-2-(PHENYLMETHYLIDENE)PENTANAMIDE
(2Z)-2-Benzylidene-4-methyl-3-oxo-N-phenylpentanamide [ACD/IUPAC Name]
1,2,3,4-CYCLOBUTANETETRACARBOXYLIC ACID [ACD/Index Name] [ACD/IUPAC Name]
125971-57-5 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 519.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 188.7±30.3 °C
Index of Refraction: 1.622
Molar Refractivity: 89.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 254.04
ACD/KOC (pH 5.5): 1832.48
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 254.02
ACD/KOC (pH 7.4): 1832.32
Polar Surface Area: 46 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 254.7±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-009  (Modified Grain method)
    Subcooled liquid VP: 2.18E-007 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):  3.18
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3146 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.135E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -11.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0810
   Biowin2 (Non-Linear Model)     :   0.9908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5182  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6175  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1223
   Biowin6 (MITI Non-Linear Model):   0.0450
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0401
 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):  2.91E-005 Pa (2.18E-007 mm Hg)
  Log Koa (Koawin est  ): 15.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  979 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.788 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.3804 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.726 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.84 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2574
      Log Koc:  3.411 

 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 = 2.569 (BCF = 370.4)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   9.2E+009  hours   (3.833E+008 days)
    Half-Life from Model Lake : 1.004E+011  hours   (4.182E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       4.73e-006       2.73         1000       
   Water     10.6            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  4.46            8.1e+003     0          
     Persistence Time: 1.93e+003 hr




                    

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