Found 273 results

Search term: MF = 'C_{20}H_{23}ClN_{2}O_{6}'
ChemSpider 2D Image | 5-Chloro-2-methoxy-N'-[3-(3,4,5-trimethoxyphenyl)propanoyl]benzohydrazide | C20H23ClN2O6

5-Chloro-2-methoxy-N'-[3-(3,4,5-trimethoxyphenyl)propanoyl]benzohydrazide

  • Molecular FormulaC20H23ClN2O6
  • Average mass422.859 Da
  • Monoisotopic mass422.124451 Da
  • ChemSpider ID3985696

More details:

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

5-Chlor-2-methoxy-N'-[3-(3,4,5-trimethoxyphenyl)propanoyl]benzohydrazid [German] [ACD/IUPAC Name]
5-Chloro-2-methoxy-N'-[3-(3,4,5-trimethoxyphenyl)propanoyl]benzohydrazide [ACD/IUPAC Name]
5-Chloro-2-méthoxy-N'-[3-(3,4,5-triméthoxyphényl)propanoyl]benzohydrazide [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 3,4,5-trimethoxy-, 2-(5-chloro-2-methoxybenzoyl)hydrazide [ACD/Index Name]

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

ZINC06788843 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 658.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.0±3.0 kJ/mol
Flash Point: 352.3±31.5 °C
Index of Refraction: 1.559
Molar Refractivity: 108.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.93
ACD/KOC (pH 5.5): 285.59
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.85
ACD/KOC (pH 7.4): 284.44
Polar Surface Area: 95 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 337.4±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-014  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  28.19
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.404 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.441E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -14.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9461
   Biowin2 (Non-Linear Model)     :   0.9896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7508  (months      )
   Biowin4 (Primary Survey Model) :   3.3123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0953
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2546
 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):  2.48E-009 Pa (1.86E-011 mm Hg)
  Log Koa (Koawin est  ): 16.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E+003 
       Octanol/air (Koa) model:  2.16E+004 
   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 = 218.8226 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 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    :  5.377E+004
      Log Koc:  4.731 

 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 = 1.007 (BCF = 10.17)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.606E+013  hours   (1.086E+012 days)
    Half-Life from Model Lake : 2.843E+014  hours   (1.185E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       2.69e-005       1.17         1000       
   Water     18.8            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  0.1             1.3e+004     0          
     Persistence Time: 2.11e+003 hr

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