ChemSpider 2D Image | MFCD01458721 | C21H22N4O3

MFCD01458721

  • Molecular FormulaC21H22N4O3
  • Average mass378.424 Da
  • Monoisotopic mass378.169189 Da
  • ChemSpider ID4688357
  • Double-bond stereo - Double-bond stereo


More details:






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

324562-03-0 [RN]
Benzamide, N-[(Z)-2-(2-furanyl)-1-[[[3-(1H-imidazol-1-yl)propyl]amino]carbonyl]ethenyl]-4-methyl- [ACD/Index Name]
MFCD01458721
N-[(1Z)-1-(2-Furyl)-3-{[3-(1H-imidazol-1-yl)propyl]amino}-3-oxo-1-propen-2-yl]-4-methylbenzamid [German] [ACD/IUPAC Name]
N-[(1Z)-1-(2-Furyl)-3-{[3-(1H-imidazol-1-yl)propyl]amino}-3-oxo-1-propen-2-yl]-4-methylbenzamide [ACD/IUPAC Name]
N-[(1Z)-1-(2-Furyl)-3-{[3-(1H-imidazol-1-yl)propyl]amino}-3-oxo-1-propén-2-yl]-4-méthylbenzamide [French] [ACD/IUPAC Name]
N-[(1Z)-1-(2-Furyl)-3-{[3-(1H-imidazol-1-yl)propyl]amino}-3-oxoprop-1-en-2-yl]-4-methylbenzamide
N-[(Z)-2-(2-furyl)-1-({[3-(1H-imidazol-1-yl)propyl]amino}carbonyl)ethenyl]-4-methylbenzamide
(2Z)-3-(2-furyl)-N-(3-imidazolylpropyl)-2-[(4-methylphenyl)carbonylamino]prop-2-enamide
(2Z)-3-(furan-2-yl)-N-[3-(1H-imidazol-1-yl)propyl]-2-[(4-methylphenyl)formamido]prop-2-enamide
More...

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

BAS 01151563 [DBID]
MLS000562764 [DBID]
SMR000176553 [DBID]
ZINC04892259 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 737.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.6±3.0 kJ/mol
Flash Point: 399.7±32.9 °C
Index of Refraction: 1.611
Molar Refractivity: 107.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.79
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 6.69
ACD/KOC (pH 7.4): 123.32
Polar Surface Area: 89 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 48.2±7.0 dyne/cm
Molar Volume: 310.1±7.0 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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-015  (Modified Grain method)
    Subcooled liquid VP: 2.3E-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):  8.692
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  693.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.684E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -12.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0424
   Biowin2 (Non-Linear Model)     :   0.9733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1796  (months      )
   Biowin4 (Primary Survey Model) :   3.6441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1176
   Biowin6 (MITI Non-Linear Model):   0.0218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6213
 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):  3.07E-010 Pa (2.3E-012 mm Hg)
  Log Koa (Koawin est  ): 15.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E+003 
       Octanol/air (Koa) model:  1.55E+003 
   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 = 115.3736 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.112 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    :  4.342E+004
      Log Koc:  4.638 

 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 = 1.716 (BCF = 52.03)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.133E+011  hours   (8.887E+009 days)
    Half-Life from Model Lake : 2.327E+012  hours   (9.695E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       0.015           1.9          1000       
   Water     11.6            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.405           1.3e+004     0          
     Persistence Time: 2.28e+003 hr




                    

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