ChemSpider 2D Image | 4-[(2-Chlorophenoxy)methyl]-N-[1-(4-isopropylphenyl)propyl]benzamide | C26H28ClNO2

4-[(2-Chlorophenoxy)methyl]-N-[1-(4-isopropylphenyl)propyl]benzamide

  • Molecular FormulaC26H28ClNO2
  • Average mass421.959 Da
  • Monoisotopic mass421.180847 Da
  • ChemSpider ID3381382

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

4-[(2-Chlorophenoxy)methyl]-N-[1-(4-isopropylphenyl)propyl]benzamide [ACD/IUPAC Name]
4-[(2-Chlorophénoxy)méthyl]-N-[1-(4-isopropylphényl)propyl]benzamide [French] [ACD/IUPAC Name]
4-[(2-Chlorphenoxy)methyl]-N-[1-(4-isopropylphenyl)propyl]benzamid [German] [ACD/IUPAC Name]
Benzamide, 4-[(2-chlorophenoxy)methyl]-N-[1-[4-(1-methylethyl)phenyl]propyl]- [ACD/Index Name]
{4-[(2-chlorophenoxy)methyl]phenyl}-N-{[4-(methylethyl)phenyl]propyl}carboxamide
4-(2-Chloro-phenoxymethyl)-N-[1-(4-isopropyl-phenyl)-propyl]-benzamide
4-(2-CHLOROPHENOXYMETHYL)-N-[1-(4-ISOPROPYLPHENYL)PROPYL]BENZAMIDE
4-[(2-chlorophenoxy)methyl]-N-[(1S)-1-(4-propan-2-ylphenyl)propyl]benzamide
4-[(2-chlorophenoxy)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide
4-[(2-chlorophenoxy)methyl]-N-{1-[4-(propan-2-yl)phenyl]propyl}benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41924424 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 581.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 305.2±30.1 °C
    Index of Refraction: 1.582
    Molar Refractivity: 123.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.28
    ACD/LogD (pH 5.5): 6.44
    ACD/BCF (pH 5.5): 46048.77
    ACD/KOC (pH 5.5): 75772.87
    ACD/LogD (pH 7.4): 6.44
    ACD/BCF (pH 7.4): 46048.77
    ACD/KOC (pH 7.4): 75772.87
    Polar Surface Area: 38 Å2
    Polarizability: 49.1±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 371.0±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) =  7.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-012  (Modified Grain method)
    Subcooled liquid VP: 7.76E-010 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):  0.0005824
       log Kow used: 7.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00036371 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.413E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.71  (KowWin est)
  Log Kaw used:  -9.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7610
   Biowin2 (Non-Linear Model)     :   0.6267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8729  (months      )
   Biowin4 (Primary Survey Model) :   3.2876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1411
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3696
 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):  1.03E-007 Pa (7.76E-010 mm Hg)
  Log Koa (Koawin est  ): 17.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29 
       Octanol/air (Koa) model:  6.47E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.8335 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.143 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    :  2.249E+006
      Log Koc:  6.352 

 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 = 3.838 (BCF = 6882)
       log Kow used: 7.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.527E+008  hours   (1.053E+007 days)
    Half-Life from Model Lake : 2.756E+009  hours   (1.148E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0134          6.29         1000       
   Water     1.23            1.44e+003    1000       
   Soil      39.5            2.88e+003    1000       
   Sediment  59.3            1.3e+004     0          
     Persistence Time: 5.78e+003 hr

    Click to predict properties on the Chemicalize site


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