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

N'-[(4-Chloro-2,3-dimethylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide

  • Molecular FormulaC20H23ClN2O6
  • Average mass422.859 Da
  • Monoisotopic mass422.124451 Da
  • ChemSpider ID1319416

More details:

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

Benzoic acid, 3,4,5-trimethoxy-, 2-[2-(4-chloro-2,3-dimethylphenoxy)acetyl]hydrazide [ACD/Index Name]
N'-[(4-Chlor-2,3-dimethylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazid [German] [ACD/IUPAC Name]
N'-[(4-Chloro-2,3-dimethylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide [ACD/IUPAC Name]
N'-[2-(4-Chloro-2,3-diméthylphénoxy)acétyl]-3,4,5-triméthoxybenzohydrazide [French] [ACD/IUPAC Name]
2-(4-chloro-2,3-dimethylphenoxy)-N-[(3,4,5-trimethoxyphenyl)carbonylamino]acetamide
3,4,5-Trimethoxy-benzoic acid N'-[2-(4-chloro-2,3-dimethyl-phenoxy)-acetyl]-hydrazide
819804-48-3 [RN]
MFCD05870641
N'-[2-(4-chloro-2,3-dimethylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 670.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.6±3.0 kJ/mol
    Flash Point: 359.5±31.5 °C
    Index of Refraction: 1.560
    Molar Refractivity: 109.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 52.29
    ACD/KOC (pH 5.5): 591.06
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 51.99
    ACD/KOC (pH 7.4): 587.75
    Polar Surface Area: 95 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 337.1±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.84  (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):  3.379
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.476 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.208E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -13.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0008
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6759  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2437  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0347
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1921
 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  ): 17.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E+003 
       Octanol/air (Koa) model:  4.41E+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 = 124.5955 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.030 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    :  4.697E+004
      Log Koc:  4.672 

 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 = 1.838 (BCF = 68.86)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.426E+012  hours   (1.844E+011 days)
    Half-Life from Model Lake : 4.829E+013  hours   (2.012E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       4.61e-005       2.06         1000       
   Water     5.39            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.337           3.89e+004    0          
     Persistence Time: 7.22e+003 hr

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