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ChemSpider 2D Image | [4-(4-Chloro-2-nitrophenyl)-1-piperazinyl](4-methylphenyl)methanone | C18H18ClN3O3

[4-(4-Chloro-2-nitrophenyl)-1-piperazinyl](4-methylphenyl)methanone

  • Molecular FormulaC18H18ClN3O3
  • Average mass359.807 Da
  • Monoisotopic mass359.103668 Da
  • ChemSpider ID2162460

More details:

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

[4-(4-Chlor-2-nitrophenyl)-1-piperazinyl](4-methylphenyl)methanon [German] [ACD/IUPAC Name]
[4-(4-Chloro-2-nitrophenyl)-1-piperazinyl](4-methylphenyl)methanone [ACD/IUPAC Name]
[4-(4-Chloro-2-nitrophényl)-1-pipérazinyl](4-méthylphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(4-chloro-2-nitrophenyl)-1-piperazinyl](4-methylphenyl)- [ACD/Index Name]
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl](4-methylphenyl)methanone
[4-(4-Chloro-2-nitro-phenyl)-piperazin-1-yl]-p-tolyl-methanone
1-(4-chloro-2-nitrophenyl)-4-(4-methylbenzoyl)piperazine
4-(4-chloro-2-nitrophenyl)piperazinyl 4-methylphenyl ketone
6152-04-1 [RN]
ST053385

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

BIM-0001749.P001 [DBID]
CBMicro_001814 [DBID]
EU-0073569 [DBID]
ZINC03894035 [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: 557.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 291.0±30.1 °C
Index of Refraction: 1.629
Molar Refractivity: 95.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 579.58
ACD/KOC (pH 5.5): 3307.03
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 579.59
ACD/KOC (pH 7.4): 3307.07
Polar Surface Area: 69 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 269.8±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-010  (Modified Grain method)
    Subcooled liquid VP: 4.53E-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):  2.468
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2489 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.803E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -10.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1483
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6440  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9038  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3200
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9428
 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):  6.04E-006 Pa (4.53E-008 mm Hg)
  Log Koa (Koawin est  ): 14.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.497 
       Octanol/air (Koa) model:  33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.9125 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.296 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7468
      Log Koc:  3.873 

 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 = 1.960 (BCF = 91.23)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.165E+009  hours   (9.02E+007 days)
    Half-Life from Model Lake : 2.362E+010  hours   (9.84E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       2.6e-005        4.59         1000       
   Water     4.93            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.467           3.89e+004    0          
     Persistence Time: 7.5e+003 hr

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