ChemSpider 2D Image | N-[3-Chloro-4-(4-morpholinyl)phenyl]-3-methyl-4-nitrobenzamide | C18H18ClN3O4

N-[3-Chloro-4-(4-morpholinyl)phenyl]-3-methyl-4-nitrobenzamide

  • Molecular FormulaC18H18ClN3O4
  • Average mass375.806 Da
  • Monoisotopic mass375.098572 Da
  • ChemSpider ID949062

More details:

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

Benzamide, N-[3-chloro-4-(4-morpholinyl)phenyl]-3-methyl-4-nitro- [ACD/Index Name]
N-[3-Chlor-4-(4-morpholinyl)phenyl]-3-methyl-4-nitrobenzamid [German] [ACD/IUPAC Name]
N-[3-Chloro-4-(4-morpholinyl)phenyl]-3-methyl-4-nitrobenzamide [ACD/IUPAC Name]
N-[3-Chloro-4-(4-morpholinyl)phényl]-3-méthyl-4-nitrobenzamide [French] [ACD/IUPAC Name]
347336-19-0 [RN]
N-(3-chloro-4-morpholin-4-ylphenyl)-3-methyl-4-nitrobenzamide
N-(3-Chloro-4-morpholin-4-yl-phenyl)-3-methyl-4-nitro-benzamide
N-[3-chloro-4-(morpholin-4-yl)phenyl]-3-methyl-4-nitrobenzamide

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

BAS 01065934 [DBID]
ZINC00849413 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 511.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 262.9±30.1 °C
    Index of Refraction: 1.648
    Molar Refractivity: 98.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 180.30
    ACD/KOC (pH 5.5): 1337.69
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 229.28
    ACD/KOC (pH 7.4): 1701.05
    Polar Surface Area: 87 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 60.9±3.0 dyne/cm
    Molar Volume: 271.7±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.12E-012  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  1.802
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0146 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.503E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -13.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2066
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5999  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8710  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3744
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1046
 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):  2.23E-007 Pa (1.67E-009 mm Hg)
  Log Koa (Koawin est  ): 17.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.5 
       Octanol/air (Koa) model:  4.43E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.6073 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.315 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1328
      Log Koc:  3.123 

 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 = 1.995 (BCF = 98.89)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.646E+012  hours   (1.102E+011 days)
    Half-Life from Model Lake : 2.886E+013  hours   (1.203E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       6.41e-007       2.63         1000       
   Water     4.81            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.523           3.89e+004    0          
     Persistence Time: 7.58e+003 hr

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