ChemSpider 2D Image | N-(3-Acetylphenyl)-2-(2-isopropyl-5-methylphenoxy)acetamide | C20H23NO3

N-(3-Acetylphenyl)-2-(2-isopropyl-5-methylphenoxy)acetamide

  • Molecular FormulaC20H23NO3
  • Average mass325.401 Da
  • Monoisotopic mass325.167786 Da
  • ChemSpider ID2066924

More details:






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

Acetamide, N-(3-acetylphenyl)-2-[5-methyl-2-(1-methylethyl)phenoxy]- [ACD/Index Name]
N-(3-Acetylphenyl)-2-(2-isopropyl-5-methylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-(3-Acetylphenyl)-2-(2-isopropyl-5-methylphenoxy)acetamide [ACD/IUPAC Name]
N-(3-Acétylphényl)-2-(2-isopropyl-5-méthylphénoxy)acétamide [French] [ACD/IUPAC Name]
303795-87-1 [RN]
c20h23no3
MFCD00522676
N-(3-acetylphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
N-(3-acetylphenyl)-2-[5-methyl-2-(methylethyl)phenoxy]acetamide
N-(3-acetylphenyl)-2-[5-methyl-2-(propan-2-yl)phenoxy]acetamide

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

CBDivE_004511 [DBID]
ZINC03958832 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 543.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.5±30.1 °C
Index of Refraction: 1.578
Molar Refractivity: 95.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 478.44
ACD/KOC (pH 5.5): 2882.88
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 478.44
ACD/KOC (pH 7.4): 2882.88
Polar Surface Area: 55 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 288.8±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.77E-010  (Modified Grain method)
    Subcooled liquid VP: 5.7E-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):  1.219
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8978 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.378E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -10.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0509
   Biowin2 (Non-Linear Model)     :   0.9825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1955  (months      )
   Biowin4 (Primary Survey Model) :   3.5015  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3235
   Biowin6 (MITI Non-Linear Model):   0.1270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2795
 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):  7.6E-006 Pa (5.7E-008 mm Hg)
  Log Koa (Koawin est  ): 15.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.395 
       Octanol/air (Koa) model:  263 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.5746 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1536
      Log Koc:  3.186 

 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 = 1.935 (BCF = 86.01)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.429E+009  hours   (5.955E+007 days)
    Half-Life from Model Lake : 1.559E+010  hours   (6.496E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       7.21e-005       3.23         1000       
   Water     7.66            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  7.74            1.3e+004     0          
     Persistence Time: 3.1e+003 hr




                    

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