ChemSpider 2D Image | N-(2,5-Dimethoxyphenyl)-4-(4-methoxyphenoxy)butanamide | C19H23NO5

N-(2,5-Dimethoxyphenyl)-4-(4-methoxyphenoxy)butanamide

  • Molecular FormulaC19H23NO5
  • Average mass345.390 Da
  • Monoisotopic mass345.157623 Da
  • ChemSpider ID1277293

More details:

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

Butanamide, N-(2,5-dimethoxyphenyl)-4-(4-methoxyphenoxy)- [ACD/Index Name]
N-(2,5-Dimethoxyphenyl)-4-(4-methoxyphenoxy)butanamid [German] [ACD/IUPAC Name]
N-(2,5-Dimethoxyphenyl)-4-(4-methoxyphenoxy)butanamide [ACD/IUPAC Name]
N-(2,5-Diméthoxyphényl)-4-(4-méthoxyphénoxy)butanamide [French] [ACD/IUPAC Name]
433962-73-3 [RN]
AC1LTTKU
AGN-PC-0K6U31
AKOS002241145
FYZWBOXGAODIJI-UHFFFAOYSA-N
MCULE-8718350695
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/41736114 [DBID]
ZINC01778197 [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: 541.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 281.4±30.1 °C
    Index of Refraction: 1.563
    Molar Refractivity: 96.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 116.90
    ACD/KOC (pH 5.5): 1051.33
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 116.90
    ACD/KOC (pH 7.4): 1051.39
    Polar Surface Area: 66 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 41.8±3.0 dyne/cm
    Molar Volume: 295.9±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-010  (Modified Grain method)
    Subcooled liquid VP: 3.4E-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):  18.01
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.96828 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.110E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -12.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3209
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1492  (months      )
   Biowin4 (Primary Survey Model) :   3.8633  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7991
   Biowin6 (MITI Non-Linear Model):   0.7148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1515
 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):  4.53E-006 Pa (3.4E-008 mm Hg)
  Log Koa (Koawin est  ): 15.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.662 
       Octanol/air (Koa) model:  617 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.1599 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.801 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.631E+004
      Log Koc:  4.212 

 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 = 1.612 (BCF = 40.93)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.117E+011  hours   (4.655E+009 days)
    Half-Life from Model Lake : 1.219E+012  hours   (5.078E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       1.84e-006       1.6          1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.268           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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