ChemSpider 2D Image | N-(5-Chloro-2-phenoxyphenyl)-2-(2-isopropyl-5-methylphenoxy)acetamide | C24H24ClNO3

N-(5-Chloro-2-phenoxyphenyl)-2-(2-isopropyl-5-methylphenoxy)acetamide

  • Molecular FormulaC24H24ClNO3
  • Average mass409.905 Da
  • Monoisotopic mass409.144470 Da
  • ChemSpider ID1826550

More details:

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

Acetamide, N-(5-chloro-2-phenoxyphenyl)-2-[5-methyl-2-(1-methylethyl)phenoxy]- [ACD/Index Name]
N-(5-Chlor-2-phenoxyphenyl)-2-(2-isopropyl-5-methylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-phenoxyphenyl)-2-(2-isopropyl-5-methylphenoxy)acetamide [ACD/IUPAC Name]
N-(5-Chloro-2-phénoxyphényl)-2-(2-isopropyl-5-méthylphénoxy)acétamide [French] [ACD/IUPAC Name]

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

ZINC03330876 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 569.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 298.5±30.1 °C
Index of Refraction: 1.606
Molar Refractivity: 117.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.55
ACD/LogD (pH 5.5): 5.90
ACD/BCF (pH 5.5): 17921.92
ACD/KOC (pH 5.5): 38561.97
ACD/LogD (pH 7.4): 5.90
ACD/BCF (pH 7.4): 17921.45
ACD/KOC (pH 7.4): 38560.96
Polar Surface Area: 48 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 339.8±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-012  (Modified Grain method)
    Subcooled liquid VP: 9.93E-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):  0.01548
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026235 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-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.686E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -9.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0814
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7886  (months      )
   Biowin4 (Primary Survey Model) :   3.3185  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1882
   Biowin6 (MITI Non-Linear Model):   0.0257
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1959
 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):  1.32E-007 Pa (9.93E-010 mm Hg)
  Log Koa (Koawin est  ): 15.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.7 
       Octanol/air (Koa) model:  1.23E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.7009 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.480 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    :  1.412E+005
      Log Koc:  5.150 

 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 = 4.020 (BCF = 1.047e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.802E+008  hours   (7.506E+006 days)
    Half-Life from Model Lake : 1.965E+009  hours   (8.189E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       0.0131          2.96         1000       
   Water     2.32            1.44e+003    1000       
   Soil      43.5            2.88e+003    1000       
   Sediment  54.2            1.3e+004     0          
     Persistence Time: 4.74e+003 hr

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