Found 4444 results

Search term: MF = 'C_{22}H_{24}N_{2}O_{6}'
ChemSpider 2D Image | N,N'-Di(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide | C22H24N2O6

N,N'-Di(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide

  • Molecular FormulaC22H24N2O6
  • Average mass412.436 Da
  • Monoisotopic mass412.163422 Da
  • ChemSpider ID2204357

More details:

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

Hexanediamide, N1,N6-bis(2,3-dihydro-1,4-benzodioxin-6-yl)- [ACD/Index Name]
N,N'-Di(2,3-dihydro-1,4-benzodioxin-6-yl)hexandiamid [German] [ACD/IUPAC Name]
N,N'-Di(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide [ACD/IUPAC Name]
N,N'-Di(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide [French] [ACD/IUPAC Name]
547760-02-1 [RN]
AC1MG5ZR
AGN-PC-0KMSRG
AKOS003302862
Hexanedioic acid bis-[(2,3-dihydro-benzo[1,4]dioxin-6-yl)-amide]
MCULE-7853586343
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/13035416 [DBID]
ZINC04168914 [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: 686.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.6±3.0 kJ/mol
    Flash Point: 368.8±31.5 °C
    Index of Refraction: 1.633
    Molar Refractivity: 109.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 2.69
    ACD/BCF (pH 5.5): 65.79
    ACD/KOC (pH 5.5): 696.69
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 65.79
    ACD/KOC (pH 7.4): 696.74
    Polar Surface Area: 95 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 61.4±3.0 dyne/cm
    Molar Volume: 307.3±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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.55E-015  (Modified Grain method)
    Subcooled liquid VP: 4.43E-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):  376.9
       log Kow used: 0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2809.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.431E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -14.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5406
   Biowin2 (Non-Linear Model)     :   0.5430
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0457  (months      )
   Biowin4 (Primary Survey Model) :   3.7983  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4516
   Biowin6 (MITI Non-Linear Model):   0.1122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3411
 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):  5.91E-010 Pa (4.43E-012 mm Hg)
  Log Koa (Koawin est  ): 15.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08E+003 
       Octanol/air (Koa) model:  895 
   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 = 379.3444 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.301 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   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    :  73.8
      Log Koc:  1.868 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.899E+013  hours   (7.914E+011 days)
    Half-Life from Model Lake : 2.072E+014  hours   (8.634E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000267        0.6          1000       
   Water     43.6            1.44e+003    1000       
   Soil      56.3            2.88e+003    1000       
   Sediment  0.0928          1.3e+004     0          
     Persistence Time: 1.27e+003 hr

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