ChemSpider 2D Image | (3-Chlorophenyl){4-[3-(methylamino)-4-nitrophenyl]-1-piperazinyl}methanone | C18H19ClN4O3

(3-Chlorophenyl){4-[3-(methylamino)-4-nitrophenyl]-1-piperazinyl}methanone

  • Molecular FormulaC18H19ClN4O3
  • Average mass374.822 Da
  • Monoisotopic mass374.114563 Da
  • ChemSpider ID2214417

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

(3-Chlorophenyl){4-[3-(methylamino)-4-nitrophenyl]-1-piperazinyl}methanone [ACD/IUPAC Name]
(3-Chlorophényl){4-[3-(méthylamino)-4-nitrophényl]-1-pipérazinyl}méthanone [French] [ACD/IUPAC Name]
(3-Chlorphenyl){4-[3-(methylamino)-4-nitrophenyl]-1-piperazinyl}methanon [German] [ACD/IUPAC Name]
Methanone, (3-chlorophenyl)[4-[3-(methylamino)-4-nitrophenyl]-1-piperazinyl]- [ACD/Index Name]
(3-Chloro-phenyl)-[4-(3-methylamino-4-nitro-phenyl)-piperazin-1-yl]-methanone
(3-chlorophenyl)-[4-[3-(methylamino)-4-nitrophenyl]piperazin-1-yl]methanone
(3-chlorophenyl){4-[3-(methylamino)-4-nitrophenyl]piperazin-1-yl}methanone
5-[4-(3-chlorobenzoyl)-1-piperazinyl]-N-methyl-2-nitroaniline
5-[4-(3-CHLOROBENZOYL)PIPERAZIN-1-YL]-N-METHYL-2-NITROANILINE
591726-78-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04688281 [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: 617.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.5±3.0 kJ/mol
    Flash Point: 327.0±31.5 °C
    Index of Refraction: 1.659
    Molar Refractivity: 100.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.72
    ACD/LogD (pH 5.5): 4.08
    ACD/BCF (pH 5.5): 747.32
    ACD/KOC (pH 5.5): 3966.81
    ACD/LogD (pH 7.4): 4.08
    ACD/BCF (pH 7.4): 747.40
    ACD/KOC (pH 7.4): 3967.24
    Polar Surface Area: 81 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 62.2±3.0 dyne/cm
    Molar Volume: 273.0±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-010  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  9.561
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.623E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -13.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1472
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5507  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8423  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5634
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9284
 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):  1.71E-006 Pa (1.28E-008 mm Hg)
  Log Koa (Koawin est  ): 16.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76 
       Octanol/air (Koa) model:  2.19E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.0532 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.520 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.084E+004
      Log Koc:  4.035 

 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 = 1.699 (BCF = 49.99)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.14E+012  hours   (1.308E+011 days)
    Half-Life from Model Lake : 3.425E+013  hours   (1.427E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       7.31e-008       1.04         1000       
   Water     6.15            4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  0.236           3.89e+004    0          
     Persistence Time: 6.82e+003 hr

    Click to predict properties on the Chemicalize site


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