Found 321 results

Search term: MF = 'C_{17}H_{16}Cl_{2}N_{2}O_{5}'

ChemSpider 2D Image | N'-[(E)-(3,5-Dichloro-2-hydroxyphenyl)methylene]-3,4,5-trimethoxybenzohydrazide | C17H16Cl2N2O5

N'-[(E)-(3,5-Dichloro-2-hydroxyphenyl)methylene]-3,4,5-trimethoxybenzohydrazide

  • Molecular FormulaC17H16Cl2N2O5
  • Average mass399.225 Da
  • Monoisotopic mass398.043640 Da
  • ChemSpider ID12553096
  • Double-bond stereo - Double-bond stereo


More details:






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

Benzoic acid, 3,4,5-trimethoxy-, 2-[(1E)-(3,5-dichloro-2-hydroxyphenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(3,5-Dichlor-2-hydroxyphenyl)methylen]-3,4,5-trimethoxybenzohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(3,5-Dichloro-2-hydroxyphenyl)methylene]-3,4,5-trimethoxybenzohydrazide [ACD/IUPAC Name]
N'-[(E)-(3,5-Dichloro-2-hydroxyphényl)méthylène]-3,4,5-triméthoxybenzohydrazide [French] [ACD/IUPAC Name]
(E)-N'-(3,5-dichloro-2-hydroxybenzylidene)-3,4,5-trimethoxybenzohydrazide
3,4,5-Trimethoxy-benzoic acid (3,5-dichloro-2-hydroxy-benzylidene)-hydrazide
356107-11-4 [RN]
benzoic acid, 3,4,5-trimethoxy-, [(1E)-(3,5-dichloro-2-hydroxyphenyl)methylene]hydrazide
benzoic acid, 3,4,5-trimethoxy-, [(3,5-dichloro-2-hydroxyphenyl)methylene]hydrazide
C17H16Cl2N2O5
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.583
Molar Refractivity: 96.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 738.17
ACD/KOC (pH 5.5): 3870.85
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 141.84
ACD/KOC (pH 7.4): 743.77
Polar Surface Area: 89 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 288.7±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.77E-013  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  6.422
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.521 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.356E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -15.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7042
   Biowin2 (Non-Linear Model)     :   0.7235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7857  (months      )
   Biowin4 (Primary Survey Model) :   3.2121  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2110
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0590
 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):  1.96E-008 Pa (1.47E-010 mm Hg)
  Log Koa (Koawin est  ): 19.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  153 
       Octanol/air (Koa) model:  7.01E+006 
   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 =  98.1136 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.308 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.407E+004
      Log Koc:  4.733 

 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 = 1.842 (BCF = 69.53)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.071E+014  hours   (8.627E+012 days)
    Half-Life from Model Lake : 2.259E+015  hours   (9.411E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       2.53e-007       2.62         1000       
   Water     8.72            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.68            1.3e+004     0          
     Persistence Time: 2.89e+003 hr




                    

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