ChemSpider 2D Image | 4-Chloro-N-cyclohexyl-N-{2-[(2-methyl-5-nitrophenyl)amino]-2-oxoethyl}benzamide | C22H24ClN3O4

4-Chloro-N-cyclohexyl-N-{2-[(2-methyl-5-nitrophenyl)amino]-2-oxoethyl}benzamide

  • Molecular FormulaC22H24ClN3O4
  • Average mass429.897 Da
  • Monoisotopic mass429.145538 Da
  • ChemSpider ID951598

More details:

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

4-Chlor-N-cyclohexyl-N-{2-[(2-methyl-5-nitrophenyl)amino]-2-oxoethyl}benzamid [German] [ACD/IUPAC Name]
4-Chloro-N-cyclohexyl-N-{2-[(2-methyl-5-nitrophenyl)amino]-2-oxoethyl}benzamide [ACD/IUPAC Name]
4-Chloro-N-cyclohexyl-N-{2-[(2-méthyl-5-nitrophényl)amino]-2-oxoéthyl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-chloro-N-cyclohexyl-N-[2-[(2-methyl-5-nitrophenyl)amino]-2-oxoethyl]- [ACD/Index Name]
2-[1-(4-CHLOROPHENYL)-N-CYCLOHEXYLFORMAMIDO]-N-(2-METHYL-5-NITROPHENYL)ACETAMIDE
332156-68-0 [RN]
4-Chloro-N-cyclohexyl-N-(2-((2-methyl-5-nitrophenyl)amino)-2-oxoethyl)benzamide
4-Chloro-N-cyclohexyl-N-[(2-methyl-5-nitro-phenylcarbamoyl)-methyl]-benzamide
MFCD01818685

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

BAS 01248291 [DBID]
MLS000566509 [DBID]
SMR000176714 [DBID]
ZINC00853545 [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: 649.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 346.5±31.5 °C
Index of Refraction: 1.622
Molar Refractivity: 114.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1774.76
ACD/KOC (pH 5.5): 7367.69
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1774.72
ACD/KOC (pH 7.4): 7367.51
Polar Surface Area: 95 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 324.7±5.0 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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-014  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  0.134
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2058 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.246E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -11.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5304
   Biowin2 (Non-Linear Model)     :   0.1597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6897  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2355
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4904
 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):  3.29E-009 Pa (2.47E-011 mm Hg)
  Log Koa (Koawin est  ): 15.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  911 
       Octanol/air (Koa) model:  973 
   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 =  39.6872 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.234 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    :  7681
      Log Koc:  3.885 

 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 = 2.711 (BCF = 513.6)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.313E+009  hours   (3.047E+008 days)
    Half-Life from Model Lake : 7.978E+010  hours   (3.324E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.0125          6.47         1000       
   Water     4.11            4.32e+003    1000       
   Soil      90.6            8.64e+003    1000       
   Sediment  5.28            3.89e+004    0          
     Persistence Time: 7.3e+003 hr

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