ChemSpider 2D Image | 4-(Decyloxy)-N-(3-pyridinyl)benzamide | C22H30N2O2

4-(Decyloxy)-N-(3-pyridinyl)benzamide

  • Molecular FormulaC22H30N2O2
  • Average mass354.486 Da
  • Monoisotopic mass354.230713 Da
  • ChemSpider ID2363313

More details:

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

4-(Decyloxy)-N-(3-pyridinyl)benzamid [German] [ACD/IUPAC Name]
4-(Decyloxy)-N-(3-pyridinyl)benzamide [ACD/IUPAC Name]
4-(Décyloxy)-N-(3-pyridinyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(decyloxy)-N-3-pyridinyl- [ACD/Index Name]
(4-decyloxyphenyl)-N-(3-pyridyl)carboxamide
333395-24-7 [RN]
4-(decyloxy)-N-(pyridin-3-yl)benzamide
4-(decyloxy)-N-pyridin-3-ylbenzamide
4-decoxy-N-pyridin-3-ylbenzamide
4-Decyloxy-N-pyridin-3-yl-benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/10695007 [DBID]
BAS 00480861 [DBID]
ZINC08397202 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 448.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 224.9±23.2 °C
    Index of Refraction: 1.555
    Molar Refractivity: 107.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 6.55
    ACD/LogD (pH 5.5): 6.24
    ACD/BCF (pH 5.5): 31251.42
    ACD/KOC (pH 5.5): 55012.92
    ACD/LogD (pH 7.4): 6.30
    ACD/BCF (pH 7.4): 36244.51
    ACD/KOC (pH 7.4): 63802.43
    Polar Surface Area: 51 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 334.1±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) =  6.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-010  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  0.01418
       log Kow used: 6.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.087374 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.882E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.57  (KowWin est)
  Log Kaw used:  -10.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8747
   Biowin2 (Non-Linear Model)     :   0.9577
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3876  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8692  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4568
   Biowin6 (MITI Non-Linear Model):   0.2472
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1605
 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):  1.81E-006 Pa (1.36E-008 mm Hg)
  Log Koa (Koawin est  ): 16.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65 
       Octanol/air (Koa) model:  1.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.7821 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.000 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.383E+004
      Log Koc:  4.805 

 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 = 2.861 (BCF = 726.5)
       log Kow used: 6.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.11E+008  hours   (3.796E+007 days)
    Half-Life from Model Lake : 9.939E+009  hours   (4.141E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.52  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.75  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       0.000404        6            1000       
   Water     2.1             900          1000       
   Soil      42.7            1.8e+003     1000       
   Sediment  55.2            8.1e+003     0          
     Persistence Time: 3.84e+003 hr

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