ChemSpider 2D Image | MFCD01458716 | C22H18ClN3O2

MFCD01458716

  • Molecular FormulaC22H18ClN3O2
  • Average mass391.850 Da
  • Monoisotopic mass391.108765 Da
  • ChemSpider ID2148725
  • Double-bond stereo - Double-bond stereo


More details:






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

324561-98-0 [RN]
Benzamide, N-[(Z)-2-(4-chlorophenyl)-1-[[(3-pyridinylmethyl)amino]carbonyl]ethenyl]- [ACD/Index Name]
MFCD01458716
N-((Z)-2-(4-chlorophenyl)-1-{[(3-pyridinylmethyl)amino]carbonyl}ethenyl)benzamide
N-{(1Z)-1-(4-Chlorophenyl)-3-oxo-3-[(3-pyridinylmethyl)amino]-1-propen-2-yl}benzamide [ACD/IUPAC Name]
N-{(1Z)-1-(4-Chlorophényl)-3-oxo-3-[(3-pyridinylméthyl)amino]-1-propén-2-yl}benzamide [French] [ACD/IUPAC Name]
N-{(1Z)-1-(4-Chlorphenyl)-3-oxo-3-[(3-pyridinylmethyl)amino]-1-propen-2-yl}benzamid [German] [ACD/IUPAC Name]
(2Z)-3-(4-CHLOROPHENYL)-2-(PHENYLFORMAMIDO)-N-(PYRIDIN-3-YLMETHYL)PROP-2-ENAMIDE
(2Z)-3-(4-CHLOROPHENYL)-2-(PHENYLFORMAMIDO)-N-[(PYRIDIN-3-YL)METHYL]PROP-2-ENAMIDE
N-(2-(4-CHLOROPHENYL)-1-(((3-PYRIDINYLMETHYL)AMINO)CARBONYL)VINYL)BENZAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01151558 [DBID]
ZINC04892246 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 715.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.6±3.0 kJ/mol
Flash Point: 386.8±32.9 °C
Index of Refraction: 1.652
Molar Refractivity: 110.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 107.34
ACD/KOC (pH 5.5): 955.83
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 120.77
ACD/KOC (pH 7.4): 1075.44
Polar Surface Area: 71 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 303.3±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-014  (Modified Grain method)
    Subcooled liquid VP: 1.22E-011 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):  54.58
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  527.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.126E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -14.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7724
   Biowin2 (Non-Linear Model)     :   0.7256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8260  (months      )
   Biowin4 (Primary Survey Model) :   3.5140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1704
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1641
 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):  1.63E-009 Pa (1.22E-011 mm Hg)
  Log Koa (Koawin est  ): 17.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E+003 
       Octanol/air (Koa) model:  1.29E+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 =  37.0648 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.463 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.006E+005
      Log Koc:  5.603 

 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 = 2.094 (BCF = 124.3)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.853E+012  hours   (2.439E+011 days)
    Half-Life from Model Lake : 6.386E+013  hours   (2.661E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.000133        4.53         1000       
   Water     8.99            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.07            1.3e+004     0          
     Persistence Time: 2.85e+003 hr




                    

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