ChemSpider 2D Image | benzamide, 4-chloro-3-nitro-N-[4-(1-piperidinyl)phenyl]- | C18H18ClN3O3

benzamide, 4-chloro-3-nitro-N-[4-(1-piperidinyl)phenyl]-

  • Molecular FormulaC18H18ClN3O3
  • Average mass359.807 Da
  • Monoisotopic mass359.103668 Da
  • ChemSpider ID1001136

More details:






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

benzamide, 4-chloro-3-nitro-N-[4-(1-piperidinyl)phenyl]-
(4-chloro-3-nitrophenyl)-N-(4-piperidylphenyl)carboxamide
302950-39-6 [RN]
4-chloro-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
4-Chloro-3-nitro-N-(4-piperidin-1-yl-phenyl)-benzamide
4-chloro-3-nitro-N-[4-(1-piperidinyl)phenyl]benzamide
4-chloro-3-nitro-N-[4-(piperidin-1-yl)phenyl]benzamide

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

EU-0071132 [DBID]
ZINC00944972 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 482.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 245.3±28.7 °C
Index of Refraction: 1.656
Molar Refractivity: 97.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 220.83
ACD/KOC (pH 5.5): 1459.26
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 343.32
ACD/KOC (pH 7.4): 2268.68
Polar Surface Area: 78 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 61.6±3.0 dyne/cm
Molar Volume: 264.4±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-011  (Modified Grain method)
    Subcooled liquid VP: 3.98E-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):  0.213
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.846E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -11.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0937
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7188  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9723  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3418
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6911
 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):  5.31E-007 Pa (3.98E-009 mm Hg)
  Log Koa (Koawin est  ): 16.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65 
       Octanol/air (Koa) model:  5.14E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.4290 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.253 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.476E+004
      Log Koc:  4.169 

 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 = 2.919 (BCF = 830.7)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.895E+010  hours   (7.897E+008 days)
    Half-Life from Model Lake : 2.068E+011  hours   (8.615E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       3.04e-005       2.51         1000       
   Water     3.35            4.32e+003    1000       
   Soil      88.4            8.64e+003    1000       
   Sediment  8.2             3.89e+004    0          
     Persistence Time: 8.85e+003 hr




                    

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