ChemSpider 2D Image | N'-[(3,5-Dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide | C19H20N2O5

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

  • Molecular FormulaC19H20N2O5
  • Average mass356.372 Da
  • Monoisotopic mass356.137207 Da
  • ChemSpider ID2067958

More details:

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

1,4-Benzodioxin-2-carboxylic acid, 2,3-dihydro-, 2-[2-(3,5-dimethylphenoxy)acetyl]hydrazide [ACD/Index Name]
N'-[(3,5-Dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxin-2-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(3,5-Dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide [ACD/IUPAC Name]
N'-[2-(3,5-Dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide
N'-[2-(3,5-Diméthylphénoxy)acétyl]-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide [French] [ACD/IUPAC Name]
304888-37-7 [RN]
HECBUOOXYFXDGF-UHFFFAOYSA-N
N'-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-2-(3,5-dimethylphenoxy)acetohydrazide
N-(2H,3H-benzo[e]1,4-dioxan-2-ylcarbonylamino)-2-(3,5-dimethylphenoxy)acetamide
N'-[2-(3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11821548 [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: 629.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.2±3.0 kJ/mol
    Flash Point: 334.7±31.5 °C
    Index of Refraction: 1.582
    Molar Refractivity: 94.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 13.28
    ACD/KOC (pH 5.5): 221.60
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 13.16
    ACD/KOC (pH 7.4): 219.70
    Polar Surface Area: 86 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 281.8±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-013  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  20.3
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1234.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.056E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -12.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0830
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0876  (months      )
   Biowin4 (Primary Survey Model) :   3.4279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0867
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0960
 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):  1.92E-008 Pa (1.44E-010 mm Hg)
  Log Koa (Koawin est  ): 15.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  156 
       Octanol/air (Koa) model:  608 
   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 = 213.8377 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 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    :  2.32E+004
      Log Koc:  4.366 

 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 = 1.505 (BCF = 32.02)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  7.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.544E+011  hours   (6.432E+009 days)
    Half-Life from Model Lake : 1.684E+012  hours   (7.017E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.000394        1.2          1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.209           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

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