ChemSpider 2D Image | N,N'-1,2-Phenylenebis(4-ethoxybenzamide) | C24H24N2O4

N,N'-1,2-Phenylenebis(4-ethoxybenzamide)

  • Molecular FormulaC24H24N2O4
  • Average mass404.458 Da
  • Monoisotopic mass404.173615 Da
  • ChemSpider ID871480

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

Benzamide, N,N'-1,2-phenylenebis[4-ethoxy- [ACD/Index Name]
N,N'-1,2-Phenylenbis(4-ethoxybenzamid) [German] [ACD/IUPAC Name]
N,N'-1,2-Phenylenebis(4-ethoxybenzamide) [ACD/IUPAC Name]
N,N'-1,2-Phénylènebis(4-éthoxybenzamide) [French] [ACD/IUPAC Name]
2,3-O-Isopropylidene-D-ribofuranose [ACD/IUPAC Name]
4099-88-1 [RN]
438618-00-9 [RN]
4-ETHOXY-N-[2-(4-ETHOXYBENZAMIDO)PHENYL]BENZAMIDE
4-ETHOXY-N-[2-[(4-ETHOXYBENZOYL)AMINO]PHENYL]BENZAMIDE
4-ethoxy-N-{2-[(4-ethoxybenzoyl)amino]phenyl}benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12385633 [DBID]
ZINC00668443 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 469.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 237.5±27.3 °C
Index of Refraction: 1.639
Molar Refractivity: 118.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 852.53
ACD/KOC (pH 5.5): 4359.17
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 852.53
ACD/KOC (pH 7.4): 4359.16
Polar Surface Area: 77 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 328.2±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.84E-015  (Modified Grain method)
    Subcooled liquid VP: 6.19E-012 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):  1.052
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.978E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -12.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2391
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0807  (months      )
   Biowin4 (Primary Survey Model) :   3.8293  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3508
   Biowin6 (MITI Non-Linear Model):   0.0836
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1960
 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):  8.25E-010 Pa (6.19E-012 mm Hg)
  Log Koa (Koawin est  ): 16.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63E+003 
       Octanol/air (Koa) model:  2.32E+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 =  58.0479 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.211 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    :  8389
      Log Koc:  3.924 

 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 = 2.398 (BCF = 250.3)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.345E+011  hours   (1.81E+010 days)
    Half-Life from Model Lake :  4.74E+012  hours   (1.975E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.00346         4.42         1000       
   Water     8.61            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.71            1.3e+004     0          
     Persistence Time: 2.87e+003 hr




                    

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