ChemSpider 2D Image | N-(4-Ethoxyphenyl)-4-methoxybenzamide | C16H17NO3

N-(4-Ethoxyphenyl)-4-methoxybenzamide

  • Molecular FormulaC16H17NO3
  • Average mass271.311 Da
  • Monoisotopic mass271.120850 Da
  • ChemSpider ID508224

More details:






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

Benzamide, N-(4-ethoxyphenyl)-4-methoxy- [ACD/Index Name]
MFCD00522612 [MDL number]
N-(4-Ethoxyphenyl)-4-methoxybenzamid [German] [ACD/IUPAC Name]
N-(4-Ethoxyphenyl)-4-methoxybenzamide [ACD/IUPAC Name]
N-(4-Éthoxyphényl)-4-méthoxybenzamide [French] [ACD/IUPAC Name]
303795-57-5 [RN]
4-Methoxybenzenamide, N-(4-ethoxyphenyl)-
N-(4-ethoxyphenyl)(4-methoxyphenyl)carboxamide
N-(4-Ethoxy-phenyl)-4-methoxy-benzamide

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

BAS 01187152 [DBID]
CBDivE_004452 [DBID]
MLS000525253 [DBID]
SMR000122127 [DBID]
ZINC00123855 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 355.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 169.0±23.7 °C
Index of Refraction: 1.592
Molar Refractivity: 78.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.15
ACD/KOC (pH 5.5): 773.61
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.15
ACD/KOC (pH 7.4): 773.61
Polar Surface Area: 48 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 232.8±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-008  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  24.6
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4089 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.570E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -9.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0923
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4291  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8160  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5380
   Biowin6 (MITI Non-Linear Model):   0.4143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2724
 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):  0.000135 Pa (1.01E-006 mm Hg)
  Log Koa (Koawin est  ): 12.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0223 
       Octanol/air (Koa) model:  2.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.446 
       Mackay model           :  0.641 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.8550 E-12 cm3/molecule-sec
      Half-Life =     0.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.391 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.543 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  339.3
      Log Koc:  2.531 

 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 = 1.882 (BCF = 76.15)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.698E+008  hours   (7.074E+006 days)
    Half-Life from Model Lake : 1.852E+009  hours   (7.718E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       8.79e-005       6.78         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.604           8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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