ChemSpider 2D Image | N-[4-(Benzyloxy)phenyl]-2-(2,4-dichlorophenoxy)propanamide | C22H19Cl2NO3

N-[4-(Benzyloxy)phenyl]-2-(2,4-dichlorophenoxy)propanamide

  • Molecular FormulaC22H19Cl2NO3
  • Average mass416.297 Da
  • Monoisotopic mass415.074188 Da
  • ChemSpider ID2169457

More details:

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

N-[4-(Benzyloxy)phenyl]-2-(2,4-dichlorophenoxy)propanamide [ACD/IUPAC Name]
N-[4-(Benzyloxy)phényl]-2-(2,4-dichlorophénoxy)propanamide [French] [ACD/IUPAC Name]
N-[4-(Benzyloxy)phenyl]-2-(2,4-dichlorphenoxy)propanamid [German] [ACD/IUPAC Name]
Propanamide, 2-(2,4-dichlorophenoxy)-N-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
2-(2,4-DICHLOROPHENOXY)-N-(4-PHENYLMETHOXYPHENYL)PROPANAMIDE
N-(4-Benzyloxy-phenyl)-2-(2,4-dichloro-phenoxy)-propionamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 610.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 323.0±31.5 °C
Index of Refraction: 1.628
Molar Refractivity: 112.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 5.98
ACD/BCF (pH 5.5): 20620.45
ACD/KOC (pH 5.5): 42634.04
ACD/LogD (pH 7.4): 5.98
ACD/BCF (pH 7.4): 20621.06
ACD/KOC (pH 7.4): 42635.30
Polar Surface Area: 48 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 316.4±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) =  6.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-012  (Modified Grain method)
    Subcooled liquid VP: 1.3E-009 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):  0.009642
       log Kow used: 6.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0046167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.812E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.32  (KowWin est)
  Log Kaw used:  -10.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7866
   Biowin2 (Non-Linear Model)     :   0.8863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7175  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2810  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0043
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3600
 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):  1.73E-007 Pa (1.3E-009 mm Hg)
  Log Koa (Koawin est  ): 16.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.3 
       Octanol/air (Koa) model:  1.91E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0307 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.886 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.539E+004
      Log Koc:  4.931 

 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 = 4.169 (BCF = 1.477e+004)
       log Kow used: 6.32 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.816E+009  hours   (7.565E+007 days)
    Half-Life from Model Lake : 1.981E+010  hours   (8.252E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.35  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       0.000679        7.77         1000       
   Water     0.914           4.32e+003    1000       
   Soil      56.6            8.64e+003    1000       
   Sediment  42.5            3.89e+004    0          
     Persistence Time: 1.37e+004 hr

Click to predict properties on the Chemicalize site


Advertisement