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ChemSpider 2D Image | MFCD01472249 | C20H25NO4

MFCD01472249

  • Molecular FormulaC20H25NO4
  • Average mass343.417 Da
  • Monoisotopic mass343.178345 Da
  • ChemSpider ID619454

More details:

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

2-(4-tert-butylphenoxy)-N-(2,5-dimethoxyphenyl)acetamide
2-(4-TERT-BUTYL-PHENOXY)-N-(2,5-DIMETHOXY-PHENYL)-ACETAMIDE
Acetamide, N-(2,5-dimethoxyphenyl)-2-[4-(1,1-dimethylethyl)phenoxy]- [ACD/Index Name]
MFCD01472249
N-(2,5-Dimethoxyphenyl)-2-[4-(2-methyl-2-propanyl)phenoxy]acetamid [German] [ACD/IUPAC Name]
N-(2,5-Dimethoxyphenyl)-2-[4-(2-methyl-2-propanyl)phenoxy]acetamide [ACD/IUPAC Name]
N-(2,5-Diméthoxyphényl)-2-[4-(2-méthyl-2-propanyl)phénoxy]acétamide [French] [ACD/IUPAC Name]
N-(2,5-dimethoxyphenyl)-2-[4-(tert-butyl)phenoxy]acetamide

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

ZINC00101124 [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: 509.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 262.0±30.1 °C
Index of Refraction: 1.558
Molar Refractivity: 98.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2265.76
ACD/KOC (pH 5.5): 8775.11
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2265.84
ACD/KOC (pH 7.4): 8775.43
Polar Surface Area: 57 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 305.6±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.46E-010  (Modified Grain method)
    Subcooled liquid VP: 6.84E-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):  1.344
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4362 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.844E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -10.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0060
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9996  (months      )
   Biowin4 (Primary Survey Model) :   3.6356  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5794
   Biowin6 (MITI Non-Linear Model):   0.3169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5719
 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):  9.12E-006 Pa (6.84E-008 mm Hg)
  Log Koa (Koawin est  ): 14.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.329 
       Octanol/air (Koa) model:  76.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.6831 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.852 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.093E+004
      Log Koc:  4.039 

 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 = 2.639 (BCF = 435.5)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.345E+008  hours   (2.644E+007 days)
    Half-Life from Model Lake : 6.922E+009  hours   (2.884E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.000143        1.7          1000       
   Water     8               1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  5.43            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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