ChemSpider 2D Image | N'-{[4-(2,4,4-Trimethyl-2-pentanyl)phenoxy]acetyl}-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide | C25H32N2O5

N'-{[4-(2,4,4-Trimethyl-2-pentanyl)phenoxy]acetyl}-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide

  • Molecular FormulaC25H32N2O5
  • Average mass440.532 Da
  • Monoisotopic mass440.231110 Da
  • ChemSpider ID2067962

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

1,4-Benzodioxin-2-carboxylic acid, 2,3-dihydro-, 2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]acetyl]hydrazide [ACD/Index Name]
N'-{[4-(2,4,4-Trimethyl-2-pentanyl)phenoxy]acetyl}-2,3-dihydro-1,4-benzodioxin-2-carbohydrazid [German] [ACD/IUPAC Name]
N'-{[4-(2,4,4-Trimethyl-2-pentanyl)phenoxy]acetyl}-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide [ACD/IUPAC Name]
N'-{[4-(2,4,4-Trimethylpentan-2-yl)phenoxy]acetyl}-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide
N'-{2-[4-(2,4,4-Triméthyl-2-pentanyl)phénoxy]acétyl}-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide [French] [ACD/IUPAC Name]
N'-{2-[4-(2,4,4-Trimethylpentan-2-yl)phenoxy]acetyl}-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide
304888-41-3 [RN]
AAYBONXFXJNZJR-UHFFFAOYSA-N
AC1MDEO1
AGN-PC-0KL4T8
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11820092 [DBID]
BAS 00712852 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 638.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.3±3.0 kJ/mol
    Flash Point: 339.8±31.5 °C
    Index of Refraction: 1.547
    Molar Refractivity: 121.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.06
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 854.71
    ACD/KOC (pH 5.5): 4367.00
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 847.56
    ACD/KOC (pH 7.4): 4330.46
    Polar Surface Area: 86 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 382.0±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-014  (Modified Grain method)
    Subcooled liquid VP: 8.73E-012 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):  0.03222
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3964 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.699E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -11.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5657
   Biowin2 (Non-Linear Model)     :   0.5129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6270  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1366  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0517
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4882
 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):  1.16E-009 Pa (8.73E-012 mm Hg)
  Log Koa (Koawin est  ): 17.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E+003 
       Octanol/air (Koa) model:  4.32E+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 =  95.0580 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.350 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    :  5.103E+005
      Log Koc:  5.708 

 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 = 3.560 (BCF = 3630)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.609E+010  hours   (1.087E+009 days)
    Half-Life from Model Lake : 2.846E+011  hours   (1.186E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.00642         2.7          1000       
   Water     2.21            4.32e+003    1000       
   Soil      65.6            8.64e+003    1000       
   Sediment  32.2            3.89e+004    0          
     Persistence Time: 9.3e+003 hr

    Click to predict properties on the Chemicalize site


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