ChemSpider 2D Image | 2-(4-Chlorophenoxy)-2-methyl-N-(2-octanyl)propanamide | C18H28ClNO2

2-(4-Chlorophenoxy)-2-methyl-N-(2-octanyl)propanamide

  • Molecular FormulaC18H28ClNO2
  • Average mass325.873 Da
  • Monoisotopic mass325.180847 Da
  • ChemSpider ID3270091

More details:

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

2-(4-Chlorophenoxy)-2-methyl-N-(2-octanyl)propanamide [ACD/IUPAC Name]
2-(4-Chlorophénoxy)-2-méthyl-N-(2-octanyl)propanamide [French] [ACD/IUPAC Name]
2-(4-chlorophenoxy)-2-methyl-N-(octan-2-yl)propanamide
2-(4-Chlorphenoxy)-2-methyl-N-(2-octanyl)propanamid [German] [ACD/IUPAC Name]
Propanamide, 2-(4-chlorophenoxy)-2-methyl-N-(1-methylheptyl)- [ACD/Index Name]
2-(4-chlorophenoxy)-2-methyl-N-(1-methylheptyl)propanamide
2-(4-Chloro-phenoxy)-2-methyl-N-(1-methyl-heptyl)-propionamide
2-(4-chlorophenoxy)-2-methyl-N-(methylheptyl)propanamide
2-(4-chlorophenoxy)-2-methyl-N-octan-2-ylpropanamide
599153-25-0 [RN]
More...

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

AJ-292/41846025 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 467.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 236.2±23.2 °C
    Index of Refraction: 1.501
    Molar Refractivity: 92.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.94
    ACD/LogD (pH 5.5): 5.41
    ACD/BCF (pH 5.5): 7656.99
    ACD/KOC (pH 5.5): 20979.70
    ACD/LogD (pH 7.4): 5.41
    ACD/BCF (pH 7.4): 7657.00
    ACD/KOC (pH 7.4): 20979.72
    Polar Surface Area: 38 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 35.2±3.0 dyne/cm
    Molar Volume: 313.3±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-008  (Modified Grain method)
    Subcooled liquid VP: 1.21E-006 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):  0.07717
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7347 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.14E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.917E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -6.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6765
   Biowin2 (Non-Linear Model)     :   0.8062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2463  (months      )
   Biowin4 (Primary Survey Model) :   3.6104  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3692
   Biowin6 (MITI Non-Linear Model):   0.1315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3439
 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):  0.000161 Pa (1.21E-006 mm Hg)
  Log Koa (Koawin est  ): 12.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  0.684 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.402 
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7584 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.313 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.522E+004
      Log Koc:  4.547 

 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 = 3.853 (BCF = 7121)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.48E+005  hours   (6168 days)
    Half-Life from Model Lake : 1.615E+006  hours   (6.729E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.025           8.63         1000       
   Water     2.8             1.44e+003    1000       
   Soil      48.6            2.88e+003    1000       
   Sediment  48.6            1.3e+004     0          
     Persistence Time: 4.62e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement