ChemSpider 2D Image | N-(3-acetylphenyl)-2-(4-tert-butylphenoxy)acetamide | C20H23NO3

N-(3-acetylphenyl)-2-(4-tert-butylphenoxy)acetamide

  • Molecular FormulaC20H23NO3
  • Average mass325.401 Da
  • Monoisotopic mass325.167786 Da
  • ChemSpider ID2141477

More details:






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

Acetamide, N-(3-acetylphenyl)-2-[4-(1,1-dimethylethyl)phenoxy]- [ACD/Index Name]
N-(3-acetylphenyl)-2-(4-tert-butylphenoxy)acetamide
N-(3-Acetylphenyl)-2-[4-(2-methyl-2-propanyl)phenoxy]acetamid [German] [ACD/IUPAC Name]
N-(3-Acetylphenyl)-2-[4-(2-methyl-2-propanyl)phenoxy]acetamide [ACD/IUPAC Name]
N-(3-Acétylphényl)-2-[4-(2-méthyl-2-propanyl)phénoxy]acétamide [French] [ACD/IUPAC Name]
301689-90-7 [RN]
MFCD01846901
N-(3-acetylphenyl)-2-(4-(tert-butyl)phenoxy)acetamide
N-(3-acetylphenyl)-2-[4-(tert-butyl)phenoxy]acetamide

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

BIM-0030272.P001 [DBID]
CBMicro_030105 [DBID]
CDS1_004441 [DBID]
DivK1c_005481 [DBID]
ZINC04158775 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 530.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 274.6±28.7 °C
Index of Refraction: 1.572
Molar Refractivity: 95.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 703.33
ACD/KOC (pH 5.5): 3798.36
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 703.33
ACD/KOC (pH 7.4): 3798.35
Polar Surface Area: 55 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 289.1±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.36E-010  (Modified Grain method)
    Subcooled liquid VP: 7.44E-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):  1.465
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5729 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.736E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -10.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7576
   Biowin2 (Non-Linear Model)     :   0.7597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1331  (months      )
   Biowin4 (Primary Survey Model) :   3.4851  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3681
   Biowin6 (MITI Non-Linear Model):   0.1235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3356
 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):  9.92E-006 Pa (7.44E-008 mm Hg)
  Log Koa (Koawin est  ): 14.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.302 
       Octanol/air (Koa) model:  178 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.916 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.9081 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1342
      Log Koc:  3.128 

 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 = 1.862 (BCF = 72.83)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  8.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.188E+009  hours   (4.95E+007 days)
    Half-Life from Model Lake : 1.296E+010  hours   (5.4E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       6.78e-005       7.15         1000       
   Water     7.84            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  6.43            1.3e+004     0          
     Persistence Time: 3.06e+003 hr




                    

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