ChemSpider 2D Image | MFCD01846913 | C25H25NO4

MFCD01846913

  • Molecular FormulaC25H25NO4
  • Average mass403.470 Da
  • Monoisotopic mass403.178345 Da
  • ChemSpider ID2067026

More details:

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

2-(2-TERT-BUTYLPHENOXY)-N-(2-METHOXYDIBENZO(B,D)FURAN-3-YL)ACETAMIDE
2-(2-tert-Butylphenoxy)-N-(2-methoxydibenzo[b,d]furan-3-yl)acetamide
Acetamide, 2-[2-(1,1-dimethylethyl)phenoxy]-N-(2-methoxy-3-dibenzofuranyl)- [ACD/Index Name]
MFCD01846913
N-(2-Methoxydibenzo[b,d]furan-3-yl)-2-[2-(2-methyl-2-propanyl)phenoxy]acetamid [German] [ACD/IUPAC Name]
N-(2-Methoxydibenzo[b,d]furan-3-yl)-2-[2-(2-methyl-2-propanyl)phenoxy]acetamide [ACD/IUPAC Name]
N-(2-Méthoxydibenzo[b,d]furan-3-yl)-2-[2-(2-méthyl-2-propanyl)phénoxy]acétamide [French] [ACD/IUPAC Name]
2-(2-tert-butylphenoxy)-N-(2-methoxydibenzofuran-3-yl)acetamide
2-(2-tert-butylphenoxy)-N-{4-methoxy-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}acetamide
2-[2-(tert-butyl)phenoxy]-N-(2-methoxybenzo[3,4-b]benzo[d]furan-3-yl)acetamide
More...

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

AF-399/12447080 [DBID]
ZINC03959051 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 601.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 317.3±31.5 °C
    Index of Refraction: 1.640
    Molar Refractivity: 119.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.22
    ACD/LogD (pH 5.5): 6.17
    ACD/BCF (pH 5.5): 28946.56
    ACD/KOC (pH 5.5): 54349.51
    ACD/LogD (pH 7.4): 6.17
    ACD/BCF (pH 7.4): 28946.53
    ACD/KOC (pH 7.4): 54349.45
    Polar Surface Area: 61 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 332.6±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) =  6.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-012  (Modified Grain method)
    Subcooled liquid VP: 2.96E-010 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):  0.0009209
       log Kow used: 6.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00083926 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.399E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.31  (KowWin est)
  Log Kaw used:  -11.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9774
   Biowin2 (Non-Linear Model)     :   0.9933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8668  (months      )
   Biowin4 (Primary Survey Model) :   3.5490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4250
   Biowin6 (MITI Non-Linear Model):   0.1033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7786
 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):  3.95E-008 Pa (2.96E-010 mm Hg)
  Log Koa (Koawin est  ): 17.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  76 
       Octanol/air (Koa) model:  5.57E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.4597 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.357 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.434E+005
      Log Koc:  5.386 

 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 = 4.160 (BCF = 1.446e+004)
       log Kow used: 6.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.346E+009  hours   (2.227E+008 days)
    Half-Life from Model Lake : 5.832E+010  hours   (2.43E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.33  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       0.00249         4.71         1000       
   Water     1.84            1.44e+003    1000       
   Soil      45.9            2.88e+003    1000       
   Sediment  52.3            1.3e+004     0          
     Persistence Time: 5.56e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement