ChemSpider 2D Image | 3-Chloro-4-ethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide | C17H17ClN2O5

3-Chloro-4-ethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide

  • Molecular FormulaC17H17ClN2O5
  • Average mass364.780 Da
  • Monoisotopic mass364.082611 Da
  • ChemSpider ID2390291

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

3-Chlor-4-ethoxy-N-(4-ethoxy-2-nitrophenyl)benzamid [German] [ACD/IUPAC Name]
3-Chloro-4-ethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide [ACD/IUPAC Name]
3-Chloro-4-éthoxy-N-(4-éthoxy-2-nitrophényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-chloro-4-ethoxy-N-(4-ethoxy-2-nitrophenyl)- [ACD/Index Name]
333443-95-1 [RN]
3-Chloro-4-ethoxy-N-(4-ethoxy-2-nitro-phenyl)-benzamide
3-chloro-4-ethoxy-N-{4-ethoxy-2-nitrophenyl}benzamide
AC1MJI1D
AGN-PC-0KPQCQ
AKOS000521239
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15432054 [DBID]
BAS 02082967 [DBID]
ZINC04313598 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 468.4±45.0 °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: 237.1±28.7 °C
    Index of Refraction: 1.612
    Molar Refractivity: 94.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.35
    ACD/LogD (pH 5.5): 4.71
    ACD/BCF (pH 5.5): 2243.67
    ACD/KOC (pH 5.5): 8713.90
    ACD/LogD (pH 7.4): 4.71
    ACD/BCF (pH 7.4): 2243.36
    ACD/KOC (pH 7.4): 8712.71
    Polar Surface Area: 93 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 273.1±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-011  (Modified Grain method)
    Subcooled liquid VP: 7E-009 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):  0.3183
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10881 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.902E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -10.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5604
   Biowin2 (Non-Linear Model)     :   0.6207
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8464  (months      )
   Biowin4 (Primary Survey Model) :   3.4074  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1115
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6718
 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):  9.33E-007 Pa (7E-009 mm Hg)
  Log Koa (Koawin est  ): 15.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21 
       Octanol/air (Koa) model:  359 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4126 E-12 cm3/molecule-sec
      Half-Life =     0.551 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1218
      Log Koc:  3.086 

 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 = 2.735 (BCF = 543)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.32E+009  hours   (9.667E+007 days)
    Half-Life from Model Lake : 2.531E+010  hours   (1.055E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.000401        13.2         1000       
   Water     7.77            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  6.99            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

    Click to predict properties on the Chemicalize site


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