ChemSpider 2D Image | N'-[(4-Chloro-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide | C19H19ClN2O5

N'-[(4-Chloro-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide

  • Molecular FormulaC19H19ClN2O5
  • Average mass390.818 Da
  • Monoisotopic mass390.098236 Da
  • ChemSpider ID2067956

More details:

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

1,4-Benzodioxin-2-carboxylic acid, 2,3-dihydro-, 2-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]hydrazide [ACD/Index Name]
N'-[(4-Chlor-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxin-2-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(4-Chloro-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide [ACD/IUPAC Name]
N'-[2-(4-Chloro-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide
N'-[2-(4-Chloro-3,5-diméthylphénoxy)acétyl]-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide [French] [ACD/IUPAC Name]
304888-35-5 [RN]
N'-(2-(4-chloro-3,5-dimethylphenoxy)acetyl)-2,3-dihydrobenzo[b][1,4]dioxine-2-carbohydrazide
N-(2H,3H-benzo[e]1,4-dioxan-2-ylcarbonylamino)-2-(4-chloro-3,5-dimethylphenoxy)acetamide
N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

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

BAS 00712845 [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: 652.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.1±3.0 kJ/mol
    Flash Point: 348.2±31.5 °C
    Index of Refraction: 1.588
    Molar Refractivity: 98.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 35.21
    ACD/KOC (pH 5.5): 445.36
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 34.89
    ACD/KOC (pH 7.4): 441.26
    Polar Surface Area: 86 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 293.8±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-013  (Modified Grain method)
    Subcooled liquid VP: 4.67E-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):  3.518
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  275.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.696E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -12.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8841
   Biowin2 (Non-Linear Model)     :   0.9659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8048  (months      )
   Biowin4 (Primary Survey Model) :   3.2128  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0179
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4028
 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):  6.23E-009 Pa (4.67E-011 mm Hg)
  Log Koa (Koawin est  ): 16.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  482 
       Octanol/air (Koa) model:  3.66E+003 
   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 = 110.0727 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.166 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    :  3.916E+004
      Log Koc:  4.593 

 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 = 2.002 (BCF = 100.4)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.184E+011  hours   (9.1E+009 days)
    Half-Life from Model Lake : 2.382E+012  hours   (9.927E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.000867        2.33         1000       
   Water     9.25            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.816           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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