ChemSpider 2D Image | N-(4-chloro-2-phenoxyphenyl)-N-[2-(propan-2-yloxy)benzyl]acetamide | C24H24ClNO3

N-(4-chloro-2-phenoxyphenyl)-N-[2-(propan-2-yloxy)benzyl]acetamide

  • Molecular FormulaC24H24ClNO3
  • Average mass409.905 Da
  • Monoisotopic mass409.144470 Da
  • ChemSpider ID8020125

More details:






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

N-(4-chloro-2-phenoxyphenyl)-N-[2-(propan-2-yloxy)benzyl]acetamide
Acetamide, N-(4-chloro-2-phenoxyphenyl)-N-[[2-(1-methylethoxy)phenyl]methyl]- [ACD/Index Name]
DAA-1097 [Wiki]
N-(2-isopropoxybenzyl)-N-(4-chloro-2-phenoxyphenyl)acetamide
N-(4-Chlor-2-phenoxyphenyl)-N-(2-isopropoxybenzyl)acetamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2-phenoxyphenyl)-N-(2-isopropoxybenzyl)acetamide [ACD/IUPAC Name]
N-(4-Chloro-2-phénoxyphényl)-N-(2-isopropoxybenzyl)acétamide [French] [ACD/IUPAC Name]
220551-79-1 [RN]
CHEMBL205767

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 546.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 284.1±30.1 °C
Index of Refraction: 1.600
Molar Refractivity: 117.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12226.46
ACD/KOC (pH 5.5): 29327.70
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 12226.49
ACD/KOC (pH 7.4): 29327.76
Polar Surface Area: 39 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 341.7±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.92E-011  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  0.05496
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.754E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -9.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9720
   Biowin2 (Non-Linear Model)     :   0.9846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9383  (months      )
   Biowin4 (Primary Survey Model) :   3.4555  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0094
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1169
 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):  1.44E-006 Pa (1.08E-008 mm Hg)
  Log Koa (Koawin est  ): 14.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08 
       Octanol/air (Koa) model:  108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.6513 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.083E+005
      Log Koc:  5.035 

 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 = 3.524 (BCF = 3339)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.892E+007  hours   (2.872E+006 days)
    Half-Life from Model Lake : 7.518E+008  hours   (3.133E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       0.00594         5.17         1000       
   Water     4.2             1.44e+003    1000       
   Soil      60.5            2.88e+003    1000       
   Sediment  35.3            1.3e+004     0          
     Persistence Time: 4.13e+003 hr




                    

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