ChemSpider 2D Image | 2-[(2-Hexyldecyl)oxy]benzamide | C23H39NO2

2-[(2-Hexyldecyl)oxy]benzamide

  • Molecular FormulaC23H39NO2
  • Average mass361.561 Da
  • Monoisotopic mass361.298065 Da
  • ChemSpider ID18998358

More details:

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

2-[(2-Hexyldecyl)oxy]benzamid [German] [ACD/IUPAC Name]
2-[(2-Hexyldecyl)oxy]benzamide [ACD/IUPAC Name]
2-[(2-Hexyldécyl)oxy]benzamide [French] [ACD/IUPAC Name]
202483-62-3 [RN]
431-230-3 [EINECS]
Benzamide, 2-[(2-hexyldecyl)oxy]- [ACD/Index Name]
ZVR BO1Y8&6 [WLN]
MFCD13185909

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 484.8±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 121.2±20.3 °C
    Index of Refraction: 1.497
    Molar Refractivity: 111.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 16
    #Rule of 5 Violations: 1
    ACD/LogP: 8.66
    ACD/LogD (pH 5.5): 8.28
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 760887.56
    ACD/LogD (pH 7.4): 8.28
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 760887.56
    Polar Surface Area: 52 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 36.2±3.0 dyne/cm
    Molar Volume: 380.1±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) =  7.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-010  (Modified Grain method)
    Subcooled liquid VP: 5.3E-008 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):  0.001784
       log Kow used: 7.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00039874 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.18E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.653E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.58  (KowWin est)
  Log Kaw used:  -6.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1343
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8845  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1468  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5838
   Biowin6 (MITI Non-Linear Model):   0.5742
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5581
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.07E-006 Pa (5.3E-008 mm Hg)
  Log Koa (Koawin est  ): 14.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.425 
       Octanol/air (Koa) model:  24.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.6460 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.307 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.351E+005
      Log Koc:  5.525 

 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 = 2.520 (BCF = 331)
       log Kow used: 7.58 (estimated)

 Volatilization from Water:
    Henry LC:  9.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.213E+005  hours   (5053 days)
    Half-Life from Model Lake : 1.323E+006  hours   (5.513E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.127           4.61         1000       
   Water     3.7             360          1000       
   Soil      31.3            720          1000       
   Sediment  64.9            3.24e+003    0          
     Persistence Time: 1.31e+003 hr

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