ChemSpider 2D Image | N'-[(4-Propylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide | C20H22N2O5

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

  • Molecular FormulaC20H22N2O5
  • Average mass370.399 Da
  • Monoisotopic mass370.152863 Da
  • ChemSpider ID2067952

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-propylphenoxy)acetyl]hydrazide [ACD/Index Name]
N'-[(4-Propylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxin-2-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(4-Propylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide [ACD/IUPAC Name]
N'-[2-(4-Propylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide
N'-[2-(4-Propylphénoxy)acétyl]-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide [French] [ACD/IUPAC Name]
304888-32-2 [RN]
c20h22n2o5
N'-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-2-(4-propylphenoxy)acetohydrazide
N-(2H,3H-benzo[e]1,4-dioxan-2-ylcarbonylamino)-2-(4-propylphenoxy)acetamide
N'-[2-(4-propylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

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

BAS 00712839 [DBID]
BIM-0042756.P001 [DBID]
CBMicro_042667 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 625.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 332.0±31.5 °C
Index of Refraction: 1.574
Molar Refractivity: 98.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.37
ACD/KOC (pH 5.5): 381.55
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.13
ACD/KOC (pH 7.4): 378.36
Polar Surface Area: 86 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 298.6±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):  600.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-013  (Modified Grain method)
    Subcooled liquid VP: 7.15E-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):  7.09
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  362.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.340E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -12.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0216
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1314  (months      )
   Biowin4 (Primary Survey Model) :   3.4762  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0357
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3767
 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):  9.53E-009 Pa (7.15E-011 mm Hg)
  Log Koa (Koawin est  ): 15.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  315 
       Octanol/air (Koa) model:  1.05E+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 =  95.6746 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.342 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    :  5.105E+004
      Log Koc:  4.708 

 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 = 1.840 (BCF = 69.23)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.884E+010  hours   (4.118E+009 days)
    Half-Life from Model Lake : 1.078E+012  hours   (4.493E+010 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       0.00121         2.68         1000       
   Water     9.72            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.506           1.3e+004     0          
     Persistence Time: 2.75e+003 hr




                    

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