ChemSpider 2D Image | N-{2-[(2E)-2-{1-[4-(Dimethylamino)phenyl]ethylidene}hydrazino]-2-oxoethyl}-3-fluorobenzamide | C19H21FN4O2

N-{2-[(2E)-2-{1-[4-(Dimethylamino)phenyl]ethylidene}hydrazino]-2-oxoethyl}-3-fluorobenzamide

  • Molecular FormulaC19H21FN4O2
  • Average mass356.394 Da
  • Monoisotopic mass356.164856 Da
  • ChemSpider ID7869481
  • Double-bond stereo - Double-bond stereo


More details:






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

N-{2-[(2E)-2-{1-[4-(Dimethylamino)phenyl]ethyliden}hydrazino]-2-oxoethyl}-3-fluorbenzamid [German] [ACD/IUPAC Name]
N-{2-[(2E)-2-{1-[4-(Dimethylamino)phenyl]ethylidene}hydrazino]-2-oxoethyl}-3-fluorobenzamide [ACD/IUPAC Name]
N-{2-[(2E)-2-{1-[4-(Diméthylamino)phényl]éthylidène}hydrazino]-2-oxoéthyl}-3-fluorobenzamide [French] [ACD/IUPAC Name]
N-{2-[(2E)-2-{1-[4-(Dimethylamino)phenyl]ethylidene}hydrazino]-2-oxoethyl}-3-fluorobenzamide (non-preferred name)
N-({N`-[(1E)-1-[4-(DIMETHYLAMINO)PHENYL]ETHYLIDENE]HYDRAZINECARBONYL}METHYL)-3-FLUOROBENZAMIDE
N-[1-(4-Dimethylamino-phenyl)-ethylidene-hydrazinocarbonylmethyl]-3-fluoro-benzamide
N-{(1E)-2-[4-(dimethylamino)phenyl]-1-azaprop-1-enyl}-2-[(3-fluorophenyl)carbonylamino]acetamide
N-{2-[(2E)-2-{1-[4-(dimethylamino)phenyl]ethylidene}hydrazinyl]-2-oxoethyl}-3-fluorobenzamide (non-preferred name)

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

A0165/0007405 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.572
Molar Refractivity: 99.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 27.96
ACD/KOC (pH 5.5): 376.35
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.27
ACD/KOC (pH 7.4): 380.62
Polar Surface Area: 74 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 40.7±7.0 dyne/cm
Molar Volume: 301.1±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-012  (Modified Grain method)
    Subcooled liquid VP: 5.45E-010 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):  23.54
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1132.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.642E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -11.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2272
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6956  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2644  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1726
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7828
 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):  7.27E-008 Pa (5.45E-010 mm Hg)
  Log Koa (Koawin est  ): 14.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.3 
       Octanol/air (Koa) model:  29.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.5689 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.087E+004
      Log Koc:  4.036 

 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 = 1.447 (BCF = 28.01)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.914E+009  hours   (3.714E+008 days)
    Half-Life from Model Lake : 9.724E+010  hours   (4.052E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       0.000739        1.19         1000       
   Water     8.69            4.32e+003    1000       
   Soil      91.2            8.64e+003    1000       
   Sediment  0.146           3.89e+004    0          
     Persistence Time: 5.61e+003 hr




                    

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