ChemSpider 2D Image | 2-{[2-(2,6-Dimethylphenoxy)propanoyl]amino}-N-(tetrahydro-2-furanylmethyl)benzamide | C23H28N2O4

2-{[2-(2,6-Dimethylphenoxy)propanoyl]amino}-N-(tetrahydro-2-furanylmethyl)benzamide

  • Molecular FormulaC23H28N2O4
  • Average mass396.479 Da
  • Monoisotopic mass396.204895 Da
  • ChemSpider ID4139962

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

2-{[2-(2,6-Dimethylphenoxy)propanoyl]amino}-N-(tetrahydro-2-furanylmethyl)benzamid [German] [ACD/IUPAC Name]
2-{[2-(2,6-Dimethylphenoxy)propanoyl]amino}-N-(tetrahydro-2-furanylmethyl)benzamide [ACD/IUPAC Name]
2-{[2-(2,6-Diméthylphénoxy)propanoyl]amino}-N-(tétrahydro-2-furanylméthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-[[2-(2,6-dimethylphenoxy)-1-oxopropyl]amino]-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
2-(2,6-dimethylphenoxy)-N-{2-[N-(oxolan-2-ylmethyl)carbamoyl]phenyl}propanamide
2-[2-(2,6-dimethylphenoxy)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
2-[2-(2,6-Dimethyl-phenoxy)-propionylamino]-N-(tetrahydro-furan-2-ylmethyl)-benzamide
2-{[2-(2,6-dimethylphenoxy)propanoyl]amino}-N-(tetrahydrofuran-2-ylmethyl)benzamide
881765-29-3 [RN]
AC1NLKQW
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43341674 [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: 639.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.4±3.0 kJ/mol
    Flash Point: 340.6±31.5 °C
    Index of Refraction: 1.585
    Molar Refractivity: 112.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 3.80
    ACD/BCF (pH 5.5): 457.89
    ACD/KOC (pH 5.5): 2793.69
    ACD/LogD (pH 7.4): 3.80
    ACD/BCF (pH 7.4): 457.89
    ACD/KOC (pH 7.4): 2793.69
    Polar Surface Area: 77 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 336.5±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.91E-014  (Modified Grain method)
    Subcooled liquid VP: 3.05E-011 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):  0.3162
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.364 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.65E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.140E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -13.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8730
   Biowin2 (Non-Linear Model)     :   0.9390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9981  (months      )
   Biowin4 (Primary Survey Model) :   3.6169  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1938
   Biowin6 (MITI Non-Linear Model):   0.0280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3305
 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):  4.07E-009 Pa (3.05E-011 mm Hg)
  Log Koa (Koawin est  ): 18.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  738 
       Octanol/air (Koa) model:  4.43E+005 
   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 =  82.9426 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.547 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    :  1668
      Log Koc:  3.222 

 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 = 2.914 (BCF = 819.6)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.65E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.753E+012  hours   (7.305E+010 days)
    Half-Life from Model Lake : 1.912E+013  hours   (7.969E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.000151        3.1          1000       
   Water     7.21            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  11              1.3e+004     0          
     Persistence Time: 3.21e+003 hr

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