ChemSpider 2D Image | 2-(2-Chlorophenoxy)-N-[4-(dimethylamino)benzyl]-N-(tetrahydro-2-furanylmethyl)acetamide | C22H27ClN2O3

2-(2-Chlorophenoxy)-N-[4-(dimethylamino)benzyl]-N-(tetrahydro-2-furanylmethyl)acetamide

  • Molecular FormulaC22H27ClN2O3
  • Average mass402.914 Da
  • Monoisotopic mass402.171021 Da
  • ChemSpider ID12007240

More details:

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

2-(2-Chlorophenoxy)-N-[4-(dimethylamino)benzyl]-N-(tetrahydro-2-furanylmethyl)acetamide [ACD/IUPAC Name]
2-(2-Chlorophénoxy)-N-[4-(diméthylamino)benzyl]-N-(tétrahydro-2-furanylméthyl)acétamide [French] [ACD/IUPAC Name]
2-(2-chlorophenoxy)-N-[4-(dimethylamino)benzyl]-N-(tetrahydrofuran-2-ylmethyl)acetamide
2-(2-Chlorphenoxy)-N-[4-(dimethylamino)benzyl]-N-(tetrahydro-2-furanylmethyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-(2-chlorophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
2-(2-chlorophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)acetamide
2-(2-chlorophenoxy)-N-{[4-(dimethylamino)phenyl]methyl}-N-[(oxolan-2-yl)methyl]acetamide
874139-58-9 [RN]
N-{[4-(dimethylamino)phenyl]methyl}-2-(2-chlorophenoxy)-N-(oxolan-2-ylmethyl)acetamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 577.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.5±3.0 kJ/mol
    Flash Point: 303.3±28.7 °C
    Index of Refraction: 1.588
    Molar Refractivity: 112.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 218.23
    ACD/KOC (pH 5.5): 1576.89
    ACD/LogD (pH 7.4): 3.46
    ACD/BCF (pH 7.4): 251.99
    ACD/KOC (pH 7.4): 1820.82
    Polar Surface Area: 42 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 333.8±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-010  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  1.643
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.385 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.099E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -13.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1627
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7264  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0859  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0606
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4867
 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):  3.03E-006 Pa (2.27E-008 mm Hg)
  Log Koa (Koawin est  ): 16.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1.62E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.7632 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6643
      Log Koc:  3.822 

 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 = 2.232 (BCF = 170.7)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.917E+011  hours   (2.049E+010 days)
    Half-Life from Model Lake : 5.364E+012  hours   (2.235E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       2.3e-007        1.03         1000       
   Water     4.27            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.1             3.89e+004    0          
     Persistence Time: 7.95e+003 hr

    Click to predict properties on the Chemicalize site


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