ChemSpider 2D Image | MFCD01847300 | C20H25NO2

MFCD01847300

  • Molecular FormulaC20H25NO2
  • Average mass311.418 Da
  • Monoisotopic mass311.188538 Da
  • ChemSpider ID619441

More details:






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

Acetamide, 2-[4-(1,1-dimethylethyl)phenoxy]-N-methyl-N-(phenylmethyl)- [ACD/Index Name]
MFCD01847300
N-benzyl-2-(4-tert-butylphenoxy)-N-methylacetamide
N-Benzyl-N-methyl-2-[4-(2-methyl-2-propanyl)phenoxy]acetamid [German] [ACD/IUPAC Name]
N-Benzyl-N-methyl-2-[4-(2-methyl-2-propanyl)phenoxy]acetamide [ACD/IUPAC Name]
N-Benzyl-N-méthyl-2-[4-(2-méthyl-2-propanyl)phénoxy]acétamide [French] [ACD/IUPAC Name]
2-[4-(tert-butyl)phenoxy]-N-methyl-N-benzylacetamide
301690-18-6 [RN]
N-benzyl-2-(4-(tert-butyl)phenoxy)-N-methylacetamide

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

AO-365/12196113 [DBID]
ZINC00101106 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 461.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 233.2±28.7 °C
Index of Refraction: 1.547
Molar Refractivity: 93.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 993.53
ACD/KOC (pH 5.5): 4863.89
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 993.54
ACD/KOC (pH 7.4): 4863.89
Polar Surface Area: 30 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 294.7±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-007  (Modified Grain method)
    Subcooled liquid VP: 2.75E-006 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):  1.937
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.211 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.391E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -7.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8855
   Biowin2 (Non-Linear Model)     :   0.9735
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2085  (months      )
   Biowin4 (Primary Survey Model) :   3.5324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2444
   Biowin6 (MITI Non-Linear Model):   0.0837
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8283
 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):  0.000367 Pa (2.75E-006 mm Hg)
  Log Koa (Koawin est  ): 12.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00818 
       Octanol/air (Koa) model:  0.409 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.228 
       Mackay model           :  0.396 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.8046 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.342 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.312 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.951E+004
      Log Koc:  4.695 

 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 = 2.668 (BCF = 465.3)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.004E+006  hours   (1.251E+005 days)
    Half-Life from Model Lake : 3.277E+007  hours   (1.365E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.00207         4.68         1000       
   Water     8.01            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  5.84            1.3e+004     0          
     Persistence Time: 3e+003 hr




                    

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