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Search term: MF = 'C_{32}H_{25}NO_{3}'
ChemSpider 2D Image | (2E)-N-Benzyl-N-[4-(4-oxo-4H-chromen-2-yl)benzyl]-3-phenylacrylamide | C32H25NO3

(2E)-N-Benzyl-N-[4-(4-oxo-4H-chromen-2-yl)benzyl]-3-phenylacrylamide

  • Molecular FormulaC32H25NO3
  • Average mass471.546 Da
  • Monoisotopic mass471.183441 Da
  • ChemSpider ID9515345

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-Benzyl-N-[4-(4-oxo-4H-chromen-2-yl)benzyl]-3-phenylacrylamid [German] [ACD/IUPAC Name]
(2E)-N-Benzyl-N-[4-(4-oxo-4H-chromen-2-yl)benzyl]-3-phenylacrylamide [ACD/IUPAC Name]
(2E)-N-Benzyl-N-[4-(4-oxo-4H-chromén-2-yl)benzyl]-3-phénylacrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-[[4-(4-oxo-4H-1-benzopyran-2-yl)phenyl]methyl]-3-phenyl-N-(phenylmethyl)-, (2E)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 705.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.2±3.0 kJ/mol
Flash Point: 380.5±32.9 °C
Index of Refraction: 1.673
Molar Refractivity: 142.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.38
ACD/LogD (pH 5.5): 5.86
ACD/BCF (pH 5.5): 16811.78
ACD/KOC (pH 5.5): 36836.75
ACD/LogD (pH 7.4): 5.86
ACD/BCF (pH 7.4): 16811.78
ACD/KOC (pH 7.4): 36836.75
Polar Surface Area: 47 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 379.0±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) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-015  (Modified Grain method)
    Subcooled liquid VP: 4.71E-012 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):  0.003513
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00013215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.247E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  -14.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1281
   Biowin2 (Non-Linear Model)     :   0.9878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0663  (months      )
   Biowin4 (Primary Survey Model) :   3.4375  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1961
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4623
 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):  6.28E-010 Pa (4.71E-012 mm Hg)
  Log Koa (Koawin est  ): 21.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.78E+003 
       Octanol/air (Koa) model:  2.9E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.6500 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 106.3100 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.238 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.207 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.550000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    12.600000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.381 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.146E+007
      Log Koc:  7.059 

 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 = 3.411 (BCF = 2575)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.287E+013  hours   (9.528E+011 days)
    Half-Life from Model Lake : 2.495E+014  hours   (1.039E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.56  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       4.95e-005       1.21         1000       
   Water     1.67            1.44e+003    1000       
   Soil      45.5            2.88e+003    1000       
   Sediment  52.9            1.3e+004     0          
     Persistence Time: 5.77e+003 hr

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