ChemSpider 2D Image | N-[4-(Diethylamino)phenyl]-4-methoxy-3-nitrobenzamide | C18H21N3O4

N-[4-(Diethylamino)phenyl]-4-methoxy-3-nitrobenzamide

  • Molecular FormulaC18H21N3O4
  • Average mass343.377 Da
  • Monoisotopic mass343.153198 Da
  • ChemSpider ID736529

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

Benzamide, N-[4-(diethylamino)phenyl]-4-methoxy-3-nitro- [ACD/Index Name]
N-[4-(Diethylamino)phenyl]-4-methoxy-3-nitrobenzamid [German] [ACD/IUPAC Name]
N-[4-(Diethylamino)phenyl]-4-methoxy-3-nitrobenzamide [ACD/IUPAC Name]
N-[4-(Diéthylamino)phényl]-4-méthoxy-3-nitrobenzamide [French] [ACD/IUPAC Name]
338430-54-9 [RN]
AC1LHS7K
AGN-PC-0JWW1E
Ambcb6227261
MolPort-001-978-257
N-(4-Diethylamino-phenyl)-4-methoxy-3-nitro-benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15432771 [DBID]
BAS 02243383 [DBID]
BIM-0007582.P001 [DBID]
CBMicro_007387 [DBID]
ZINC00373754 [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: 459.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±3.0 kJ/mol
    Flash Point: 231.7±28.7 °C
    Index of Refraction: 1.628
    Molar Refractivity: 97.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 5.08
    ACD/KOC (pH 5.5): 38.64
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 132.87
    ACD/KOC (pH 7.4): 1011.20
    Polar Surface Area: 87 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 275.2±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.2E-011  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  1.707
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45928 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.99E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.435E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -12.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4158
   Biowin2 (Non-Linear Model)     :   0.1599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9036  (months      )
   Biowin4 (Primary Survey Model) :   3.2385  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1024
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6974
 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):  1.48E-006 Pa (1.11E-008 mm Hg)
  Log Koa (Koawin est  ): 16.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03 
       Octanol/air (Koa) model:  4.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.6520 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.314 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3166
      Log Koc:  3.501 

 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 = 2.194 (BCF = 156.3)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  7.99E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.358E+011  hours   (5.658E+009 days)
    Half-Life from Model Lake : 1.481E+012  hours   (6.172E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       4.42e-006       2.63         1000       
   Water     8.8             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.46            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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