ChemSpider 2D Image | N-(3-Acetylphenyl)-2-[4-(2,4,4-trimethyl-2-pentanyl)phenoxy]acetamide | C24H31NO3

N-(3-Acetylphenyl)-2-[4-(2,4,4-trimethyl-2-pentanyl)phenoxy]acetamide

  • Molecular FormulaC24H31NO3
  • Average mass381.508 Da
  • Monoisotopic mass381.230408 Da
  • ChemSpider ID947591

More details:

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

Acetamide, N-(3-acetylphenyl)-2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]- [ACD/Index Name]
N-(3-Acetylphenyl)-2-[4-(2,4,4-trimethyl-2-pentanyl)phenoxy]acetamid [German] [ACD/IUPAC Name]
N-(3-Acetylphenyl)-2-[4-(2,4,4-trimethyl-2-pentanyl)phenoxy]acetamide [ACD/IUPAC Name]
N-(3-Acétylphényl)-2-[4-(2,4,4-triméthyl-2-pentanyl)phénoxy]acétamide [French] [ACD/IUPAC Name]
N-(3-acetylphenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
N-(3-acetylphenyl)-2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]acetamide
N-(3-Acetyl-phenyl)-2-[4-(1,1,3,3-tetramethyl-butyl)-phenoxy]-acetamide

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

BAS 00567958 [DBID]
ZINC00846823 [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: 558.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 291.6±28.7 °C
Index of Refraction: 1.553
Molar Refractivity: 113.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.19
ACD/LogD (pH 5.5): 5.62
ACD/BCF (pH 5.5): 11011.86
ACD/KOC (pH 5.5): 27211.53
ACD/LogD (pH 7.4): 5.62
ACD/BCF (pH 7.4): 11011.85
ACD/KOC (pH 7.4): 27211.50
Polar Surface Area: 55 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 355.2±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.89E-011  (Modified Grain method)
    Subcooled liquid VP: 9.79E-009 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):  0.01753
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.259E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -9.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5469
   Biowin2 (Non-Linear Model)     :   0.2028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7970  (months      )
   Biowin4 (Primary Survey Model) :   3.2507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3190
   Biowin6 (MITI Non-Linear Model):   0.0623
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8030
 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):  1.31E-006 Pa (9.79E-009 mm Hg)
  Log Koa (Koawin est  ): 16.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3 
       Octanol/air (Koa) model:  4.06E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.6557 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.409 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.085E+004
      Log Koc:  4.036 

 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 = 3.289 (BCF = 1947)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.143E+008  hours   (1.726E+007 days)
    Half-Life from Model Lake :  4.52E+009  hours   (1.883E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.24  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       0.000877        6.82         1000       
   Water     1.88            1.44e+003    1000       
   Soil      46.7            2.88e+003    1000       
   Sediment  51.4            1.3e+004     0          
     Persistence Time: 5.59e+003 hr

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