ChemSpider 2D Image | N-{(1E)-3-(Butylamino)-1-[5-(3-nitrophenyl)-2-furyl]-3-oxo-1-propen-2-yl}benzamide | C24H23N3O5

N-{(1E)-3-(Butylamino)-1-[5-(3-nitrophenyl)-2-furyl]-3-oxo-1-propen-2-yl}benzamide

  • Molecular FormulaC24H23N3O5
  • Average mass433.457 Da
  • Monoisotopic mass433.163757 Da
  • ChemSpider ID4452799
  • Double-bond stereo - Double-bond stereo


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

Benzamide, N-[(E)-1-[(butylamino)carbonyl]-2-[5-(3-nitrophenyl)-2-furanyl]ethenyl]- [ACD/Index Name]
N-{(1E)-3-(Butylamino)-1-[5-(3-nitrophenyl)-2-furyl]-3-oxo-1-propen-2-yl}benzamid [German] [ACD/IUPAC Name]
N-{(1E)-3-(Butylamino)-1-[5-(3-nitrophenyl)-2-furyl]-3-oxo-1-propen-2-yl}benzamide [ACD/IUPAC Name]
N-{(1E)-3-(Butylamino)-1-[5-(3-nitrophényl)-2-furyl]-3-oxo-1-propén-2-yl}benzamide [French] [ACD/IUPAC Name]
N-{(1E)-3-(Butylamino)-1-[5-(3-nitrophenyl)-2-furyl]-3-oxoprop-1-en-2-yl}benzamide
(2E)-N-butyl-3-[5-(3-nitrophenyl)(2-furyl)]-2-(phenylcarbonylamino)prop-2-enamide
(2E)-N-BUTYL-3-[5-(3-NITROPHENYL)FURAN-2-YL]-2-(PHENYLFORMAMIDO)PROP-2-ENAMIDE
309293-60-5 [RN]
c24h23n3o5
N-[(E)-3-(butylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2181/0091668 [DBID]
BAS 00246289 [DBID]
BIM-0002446.P001 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 720.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.3±3.0 kJ/mol
Flash Point: 389.5±32.9 °C
Index of Refraction: 1.613
Molar Refractivity: 120.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 354.38
ACD/KOC (pH 5.5): 2325.24
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 343.54
ACD/KOC (pH 7.4): 2254.10
Polar Surface Area: 117 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 346.8±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-016  (Modified Grain method)
    Subcooled liquid VP: 3.07E-013 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):  0.05142
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.737 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.784E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -13.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8930
   Biowin2 (Non-Linear Model)     :   0.9668
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2836  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7988  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2665
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7381
 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):  4.09E-011 Pa (3.07E-013 mm Hg)
  Log Koa (Koawin est  ): 18.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33E+004 
       Octanol/air (Koa) model:  2.61E+005 
   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 =  87.4983 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.467 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  9.112E+005
      Log Koc:  5.960 

 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 = 3.065 (BCF = 1162)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.81E+011  hours   (2.837E+010 days)
    Half-Life from Model Lake : 7.429E+012  hours   (3.095E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.0365          2.4          1000       
   Water     10.4            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  18.7            8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

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