ChemSpider 2D Image | 4-Propoxy-N-(3-pyridinylmethyl)benzamide | C16H18N2O2

4-Propoxy-N-(3-pyridinylmethyl)benzamide

  • Molecular FormulaC16H18N2O2
  • Average mass270.326 Da
  • Monoisotopic mass270.136841 Da
  • ChemSpider ID563137

More details:

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

350989-78-5 [RN]
4-Propoxy-N-(3-pyridinylmethyl)benzamid [German] [ACD/IUPAC Name]
4-Propoxy-N-(3-pyridinylmethyl)benzamide [ACD/IUPAC Name]
4-Propoxy-N-(3-pyridinylméthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-propoxy-N-(3-pyridinylmethyl)- [ACD/Index Name]
(4-propoxyphenyl)-N-(3-pyridylmethyl)carboxamide
4-propoxy-N-(pyridin-3-ylmethyl)benzamide
4-PROPOXY-N-[(PYRIDIN-3-YL)METHYL]BENZAMIDE
4-Propoxy-N-pyridin-3-ylmethyl-benzamide
AC1LDHW5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02858446 [DBID]
MLS000030184 [DBID]
SMR000011551 [DBID]
ZINC02750113 [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: 486.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.2±3.0 kJ/mol
    Flash Point: 248.0±25.9 °C
    Index of Refraction: 1.565
    Molar Refractivity: 78.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 31.26
    ACD/KOC (pH 5.5): 396.21
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 34.92
    ACD/KOC (pH 7.4): 442.57
    Polar Surface Area: 51 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 240.7±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-008  (Modified Grain method)
    Subcooled liquid VP: 7.59E-007 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):  1515
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  806.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.733E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -11.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8063
   Biowin2 (Non-Linear Model)     :   0.9221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2753  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7215  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3056
   Biowin6 (MITI Non-Linear Model):   0.1400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2889
 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):  0.000101 Pa (7.59E-007 mm Hg)
  Log Koa (Koawin est  ): 14.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0296 
       Octanol/air (Koa) model:  69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.517 
       Mackay model           :  0.703 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2958 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.61 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7290
      Log Koc:  3.863 

 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 = 1.446 (BCF = 27.9)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  5.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.796E+010  hours   (7.483E+008 days)
    Half-Life from Model Lake : 1.959E+011  hours   (8.163E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       1.04e-006       6.37         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.2             8.1e+003     0          
     Persistence Time: 1.74e+003 hr

    Click to predict properties on the Chemicalize site


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