ChemSpider 2D Image | N,N-Dihexyl-1,3-benzodioxole-5-carboxamide | C20H31NO3

N,N-Dihexyl-1,3-benzodioxole-5-carboxamide

  • Molecular FormulaC20H31NO3
  • Average mass333.465 Da
  • Monoisotopic mass333.230408 Da
  • ChemSpider ID3281290

More details:






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

1,3-Benzodioxole-5-carboxamide, N,N-dihexyl- [ACD/Index Name]
438457-12-6 [RN]
N,N-Dihexyl-1,3-benzodioxol-5-carboxamid [German] [ACD/IUPAC Name]
N,N-Dihexyl-1,3-benzodioxole-5-carboxamide [ACD/IUPAC Name]
N,N-Dihexyl-1,3-benzodioxole-5-carboxamide [French] [ACD/IUPAC Name]
2H-benzo[3,4-d]1,3-dioxolan-5-yl-N,N-dihexylcarboxamide
MFCD02605477
N,N-dihexyl-2H-1,3-benzodioxole-5-carboxamide

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

Density: 1.0±0.1 g/cm3
Boiling Point: 471.3±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 238.9±25.7 °C
Index of Refraction: 1.517
Molar Refractivity: 97.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3928.22
ACD/KOC (pH 5.5): 13011.25
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3928.22
ACD/KOC (pH 7.4): 13011.25
Polar Surface Area: 39 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 321.0±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-008  (Modified Grain method)
    Subcooled liquid VP: 1.15E-006 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):  1.593
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8401 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.036E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -6.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3211
   Biowin2 (Non-Linear Model)     :   0.0991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9874  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0907  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3829
   Biowin6 (MITI Non-Linear Model):   0.1451
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1216
 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):  0.000153 Pa (1.15E-006 mm Hg)
  Log Koa (Koawin est  ): 10.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0196 
       Octanol/air (Koa) model:  0.0226 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.414 
       Mackay model           :  0.61 
       Octanol/air (Koa) model:  0.644 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.0776 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.583 Hrs
   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): 0.512 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1174
      Log Koc:  3.070 

 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 = 1.626 (BCF = 42.28)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.93E+005  hours   (8041 days)
    Half-Life from Model Lake : 2.106E+006  hours   (8.773E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.0596          0.956        1000       
   Water     20.2            360          1000       
   Soil      74.6            720          1000       
   Sediment  5.18            3.24e+003    0          
     Persistence Time: 569 hr




                    

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