ChemSpider 2D Image | 2-{2,4-Dichloro-6-[(cyclohexylamino)methyl]phenoxy}acetamide | C15H20Cl2N2O2

2-{2,4-Dichloro-6-[(cyclohexylamino)methyl]phenoxy}acetamide

  • Molecular FormulaC15H20Cl2N2O2
  • Average mass331.237 Da
  • Monoisotopic mass330.090179 Da
  • ChemSpider ID4975704

More details:

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

2-{2,4-Dichlor-6-[(cyclohexylamino)methyl]phenoxy}acetamid [German] [ACD/IUPAC Name]
2-{2,4-Dichloro-6-[(cyclohexylamino)methyl]phenoxy}acetamide [ACD/IUPAC Name]
2-{2,4-Dichloro-6-[(cyclohexylamino)méthyl]phénoxy}acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[2,4-dichloro-6-[(cyclohexylamino)methyl]phenoxy]- [ACD/Index Name]
2-(2,4-Dichloro-6-cyclohexylaminomethyl-phenoxy)-acetamide
2-[2,4-dichloro-6-[(cyclohexylamino)methyl]phenoxy]acetamide
881449-96-3 [RN]
AC1O6EQ8
AGN-PC-0LU17Z
AKOS001480614
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 503.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 258.5±30.1 °C
    Index of Refraction: 1.580
    Molar Refractivity: 85.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 0.42
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.78
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 4.93
    ACD/KOC (pH 7.4): 36.93
    Polar Surface Area: 64 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 52.7±5.0 dyne/cm
    Molar Volume: 255.7±5.0 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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-009  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  5.924
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  578.28 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.53E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.089E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -11.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7209
   Biowin2 (Non-Linear Model)     :   0.5802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9661  (months      )
   Biowin4 (Primary Survey Model) :   3.3650  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2154
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9139
 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):  2.47E-005 Pa (1.85E-007 mm Hg)
  Log Koa (Koawin est  ): 15.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  330 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.815 
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.3942 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.122 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3726
      Log Koc:  3.571 

 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 = 2.124 (BCF = 133)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  8.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.249E+010  hours   (5.205E+008 days)
    Half-Life from Model Lake : 1.363E+011  hours   (5.678E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       2.96e-006       2.24         1000       
   Water     8.92            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.18            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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