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Search term: MF = 'C_{21}H_{18}FN_{3}O_{4}'
ChemSpider 2D Image | (1E)-1-{4-[(2-Fluorobenzyl)oxy]-3-methoxybenzylidene}-2-(4-nitrophenyl)hydrazine | C21H18FN3O4

(1E)-1-{4-[(2-Fluorobenzyl)oxy]-3-methoxybenzylidene}-2-(4-nitrophenyl)hydrazine

  • Molecular FormulaC21H18FN3O4
  • Average mass395.384 Da
  • Monoisotopic mass395.128143 Da
  • ChemSpider ID7927046

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-{4-[(2-Fluorbenzyl)oxy]-3-methoxybenzyliden}-2-(4-nitrophenyl)hydrazin [German] [ACD/IUPAC Name]
(1E)-1-{4-[(2-Fluorobenzyl)oxy]-3-methoxybenzylidene}-2-(4-nitrophenyl)hydrazine [ACD/IUPAC Name]
(1E)-1-{4-[(2-Fluorobenzyl)oxy]-3-méthoxybenzylidène}-2-(4-nitrophényl)hydrazine [French] [ACD/IUPAC Name]
Benzaldehyde, 4-[(2-fluorophenyl)methoxy]-3-methoxy-, 2-(4-nitrophenyl)hydrazone [ACD/Index Name]
(E)-1-({4-[(2-FLUOROPHENYL)METHOXY]-3-METHOXYPHENYL}METHYLIDENE)-2-(4-NITROPHENYL)HYDRAZINE
N-[4-(2-Fluoro-benzyloxy)-3-methoxy-benzylidene]-N'-(4-nitro-phenyl)-hydrazine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 557.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 290.8±30.1 °C
Index of Refraction: 1.588
Molar Refractivity: 105.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.52
ACD/LogD (pH 5.5): 5.52
ACD/BCF (pH 5.5): 9294.92
ACD/KOC (pH 5.5): 24102.33
ACD/LogD (pH 7.4): 5.52
ACD/BCF (pH 7.4): 9294.93
ACD/KOC (pH 7.4): 24102.36
Polar Surface Area: 89 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 45.4±7.0 dyne/cm
Molar Volume: 314.7±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-010  (Modified Grain method)
    Subcooled liquid VP: 2.03E-008 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):  0.1662
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040498 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.010E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -10.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2919
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6326  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3366  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2185
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1255
 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):  2.71E-006 Pa (2.03E-008 mm Hg)
  Log Koa (Koawin est  ): 15.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11 
       Octanol/air (Koa) model:  417 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.9046 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.107 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.546E+005
      Log Koc:  5.406 

 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 = 2.820 (BCF = 660.5)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.176E+009  hours   (9.067E+007 days)
    Half-Life from Model Lake : 2.374E+010  hours   (9.891E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       5.28e-005       4.21         1000       
   Water     3.5             4.32e+003    1000       
   Soil      90.2            8.64e+003    1000       
   Sediment  6.31            3.89e+004    0          
     Persistence Time: 8.66e+003 hr

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