ChemSpider 2D Image | 2-(Hexyloxy)-N-[4-(2-phenylethoxy)phenyl]benzamide | C27H31NO3

2-(Hexyloxy)-N-[4-(2-phenylethoxy)phenyl]benzamide

  • Molecular FormulaC27H31NO3
  • Average mass417.540 Da
  • Monoisotopic mass417.230408 Da
  • ChemSpider ID12961244

More details:

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

2-(Hexyloxy)-N-[4-(2-phenylethoxy)phenyl]benzamid [German] [ACD/IUPAC Name]
2-(Hexyloxy)-N-[4-(2-phenylethoxy)phenyl]benzamide [ACD/IUPAC Name]
2-(Hexyloxy)-N-[4-(2-phényléthoxy)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-(hexyloxy)-N-[4-(2-phenylethoxy)phenyl]- [ACD/Index Name]
2-hexoxy-N-[4-(2-phenylethoxy)phenyl]benzamide
2-Hexyloxy-N-(4-phenethyloxy-phenyl)-benzamide
895354-12-8 [RN]
MFCD08075169

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 523.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 270.3±28.7 °C
    Index of Refraction: 1.588
    Molar Refractivity: 126.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 6.84
    ACD/LogD (pH 5.5): 6.66
    ACD/BCF (pH 5.5): 68435.94
    ACD/KOC (pH 5.5): 100618.41
    ACD/LogD (pH 7.4): 6.66
    ACD/BCF (pH 7.4): 68435.79
    ACD/KOC (pH 7.4): 100618.19
    Polar Surface Area: 48 Å2
    Polarizability: 50.1±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 376.1±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) =  7.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.03E-013  (Modified Grain method)
    Subcooled liquid VP: 2.51E-010 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):  0.0009082
       log Kow used: 7.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9786e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.463E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.52  (KowWin est)
  Log Kaw used:  -10.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3139
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3515  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8104  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3351
   Biowin6 (MITI Non-Linear Model):   0.1231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7613
 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):  3.35E-008 Pa (2.51E-010 mm Hg)
  Log Koa (Koawin est  ): 17.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  89.6 
       Octanol/air (Koa) model:  1.05E+005 
   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 =  61.1448 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.099 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    :  2.973E+005
      Log Koc:  5.473 

 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 = 2.603 (BCF = 400.8)
       log Kow used: 7.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.33E+008  hours   (2.638E+007 days)
    Half-Life from Model Lake : 6.905E+009  hours   (2.877E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0216          4.2          1000       
   Water     1.76            900          1000       
   Soil      36.2            1.8e+003     1000       
   Sediment  62              8.1e+003     0          
     Persistence Time: 3.65e+003 hr

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