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Search term: MF = 'C_{21}H_{23}ClN_{4}O_{5}'
ChemSpider 2D Image | 2-Chloro-N-[2,4-di(4-morpholinyl)phenyl]-4-nitrobenzamide | C21H23ClN4O5

2-Chloro-N-[2,4-di(4-morpholinyl)phenyl]-4-nitrobenzamide

  • Molecular FormulaC21H23ClN4O5
  • Average mass446.884 Da
  • Monoisotopic mass446.135712 Da
  • ChemSpider ID2226866

More details:

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

2-Chlor-N-[2,4-di(4-morpholinyl)phenyl]-4-nitrobenzamid [German] [ACD/IUPAC Name]
2-Chloro-N-[2,4-di(4-morpholinyl)phenyl]-4-nitrobenzamide [ACD/IUPAC Name]
2-Chloro-N-[2,4-di(4-morpholinyl)phényl]-4-nitrobenzamide [French] [ACD/IUPAC Name]
Benzamide, 2-chloro-N-(2,4-di-4-morpholinylphenyl)-4-nitro- [ACD/Index Name]
2-chloro-N-(2,4-di-4-morpholinylphenyl)-4-nitrobenzamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 614.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 325.4±31.5 °C
Index of Refraction: 1.647
Molar Refractivity: 115.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 51.17
ACD/KOC (pH 5.5): 481.47
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 98.52
ACD/KOC (pH 7.4): 927.05
Polar Surface Area: 100 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 318.7±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-014  (Modified Grain method)
    Subcooled liquid VP: 2.3E-011 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):  1.598
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.799E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -17.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8478
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2543  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5392  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6318
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.5450
 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):  3.07E-009 Pa (2.3E-011 mm Hg)
  Log Koa (Koawin est  ): 20.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  978 
       Octanol/air (Koa) model:  1.55E+008 
   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 = 349.6380 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.026 Min
   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    :  951.1
      Log Koc:  2.978 

 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 = 1.644 (BCF = 44.02)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.919E+016  hours   (1.216E+015 days)
    Half-Life from Model Lake : 3.184E+017  hours   (1.327E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       6.32e-009       0.734        1000       
   Water     6.59            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  0.206           3.89e+004    0          
     Persistence Time: 6.61e+003 hr

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