ChemSpider 2D Image | 4-(Decyloxy)-N,N-diisopropylbenzamide | C23H39NO2

4-(Decyloxy)-N,N-diisopropylbenzamide

  • Molecular FormulaC23H39NO2
  • Average mass361.561 Da
  • Monoisotopic mass361.298065 Da
  • ChemSpider ID2115179

More details:

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

4-(Decyloxy)-N,N-diisopropylbenzamid [German] [ACD/IUPAC Name]
4-(Decyloxy)-N,N-diisopropylbenzamide [ACD/IUPAC Name]
4-(Décyloxy)-N,N-diisopropylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(decyloxy)-N,N-bis(1-methylethyl)- [ACD/Index Name]
4-(decyloxy)-N,N-di(propan-2-yl)benzamide
414876-33-8 [RN]
4-decoxy-N,N-di(propan-2-yl)benzamide
4-Decyloxy-N,N-diisopropyl-benzamide

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 480.7±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 244.5±24.0 °C
    Index of Refraction: 1.492
    Molar Refractivity: 111.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 7.50
    ACD/LogD (pH 5.5): 7.50
    ACD/BCF (pH 5.5): 295366.19
    ACD/KOC (pH 5.5): 286588.16
    ACD/LogD (pH 7.4): 7.50
    ACD/BCF (pH 7.4): 295366.19
    ACD/KOC (pH 7.4): 286588.16
    Polar Surface Area: 30 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 33.9±3.0 dyne/cm
    Molar Volume: 384.1±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) =  7.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-008  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  0.00506
       log Kow used: 7.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017995 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.122E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.05  (KowWin est)
  Log Kaw used:  -5.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0259
   Biowin2 (Non-Linear Model)     :   0.9906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5862  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8777  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3366
   Biowin6 (MITI Non-Linear Model):   0.1884
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7489
 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):  0.000133 Pa (1E-006 mm Hg)
  Log Koa (Koawin est  ): 13.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0225 
       Octanol/air (Koa) model:  2.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.448 
       Mackay model           :  0.643 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.0031 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.546 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.451E+005
      Log Koc:  5.162 

 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 = 3.246 (BCF = 1763)
       log Kow used: 7.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.436E+004  hours   (1848 days)
    Half-Life from Model Lake :  4.84E+005  hours   (2.017E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.09  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       0.0381          3.56         1000       
   Water     2.02            900          1000       
   Soil      32.4            1.8e+003     1000       
   Sediment  65.6            8.1e+003     0          
     Persistence Time: 3.25e+003 hr

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