ChemSpider 2D Image | N-(5-Chloro-2-methoxyphenyl)undecanamide | C18H28ClNO2

N-(5-Chloro-2-methoxyphenyl)undecanamide

  • Molecular FormulaC18H28ClNO2
  • Average mass325.873 Da
  • Monoisotopic mass325.180847 Da
  • ChemSpider ID3767452

More details:

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

N-(5-Chlor-2-methoxyphenyl)undecanamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-methoxyphenyl)undecanamide [ACD/IUPAC Name]
N-(5-Chloro-2-méthoxyphényl)undécanamide [French] [ACD/IUPAC Name]
Undecanamide, N-(5-chloro-2-methoxyphenyl)- [ACD/Index Name]
MFCD01342332
Undecanoic acid (5-chloro-2-methoxy-phenyl)-amide

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 447.4±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 224.4±24.6 °C
    Index of Refraction: 1.523
    Molar Refractivity: 93.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 6.58
    ACD/LogD (pH 5.5): 6.78
    ACD/BCF (pH 5.5): 84308.69
    ACD/KOC (pH 5.5): 116819.89
    ACD/LogD (pH 7.4): 6.78
    ACD/BCF (pH 7.4): 84310.26
    ACD/KOC (pH 7.4): 116822.07
    Polar Surface Area: 38 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 37.9±3.0 dyne/cm
    Molar Volume: 307.0±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.31E-009  (Modified Grain method)
    Subcooled liquid VP: 4.21E-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):  0.1215
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.933E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -6.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8605
   Biowin2 (Non-Linear Model)     :   0.9589
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4584  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7638  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5409
   Biowin6 (MITI Non-Linear Model):   0.3480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4853
 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):  5.61E-005 Pa (4.21E-007 mm Hg)
  Log Koa (Koawin est  ): 12.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0534 
       Octanol/air (Koa) model:  0.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.659 
       Mackay model           :  0.81 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.5215 E-12 cm3/molecule-sec
      Half-Life =     0.455 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.457 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.735 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.16E+004
      Log Koc:  4.065 

 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 = 2.675 (BCF = 473)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.055E+005  hours   (1.273E+004 days)
    Half-Life from Model Lake : 3.333E+006  hours   (1.389E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       0.0417          10.9         1000       
   Water     4.8             900          1000       
   Soil      52.5            1.8e+003     1000       
   Sediment  42.7            8.1e+003     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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