ChemSpider 2D Image | 1-(3,4-dichlorobenzoyl)-4-(4-nitrophenyl)piperazine | C17H15Cl2N3O3

1-(3,4-dichlorobenzoyl)-4-(4-nitrophenyl)piperazine

  • Molecular FormulaC17H15Cl2N3O3
  • Average mass380.225 Da
  • Monoisotopic mass379.049042 Da
  • ChemSpider ID2134053

More details:

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

(3,4-Dichlorophenyl)[4-(4-nitrophenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(3,4-Dichlorophényl)[4-(4-nitrophényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
(3,4-Dichloro-phenyl)-[4-(4-nitro-phenyl)-piperazin-1-yl]-methanone
(3,4-Dichlorphenyl)[4-(4-nitrophenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
1-(3,4-dichlorobenzoyl)-4-(4-nitrophenyl)piperazine
Methanone, (3,4-dichlorophenyl)[4-(4-nitrophenyl)-1-piperazinyl]- [ACD/Index Name]
(3,4-dichlorophenyl)[4-(4-nitrophenyl)piperazin-1-yl]methanone
(3,4-dichlorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
3,4-dichlorophenyl 4-(4-nitrophenyl)piperazinyl ketone
MFCD01215630

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

BAS 00783763 [DBID]
ZINC04551653 [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: 586.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.6±3.0 kJ/mol
    Flash Point: 308.4±30.1 °C
    Index of Refraction: 1.643
    Molar Refractivity: 96.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 736.52
    ACD/KOC (pH 5.5): 3925.78
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 736.56
    ACD/KOC (pH 7.4): 3925.97
    Polar Surface Area: 69 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 265.5±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-010  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  1.53
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -12.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0985
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4671  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7775  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4161
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9733
 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):  4E-006 Pa (3E-008 mm Hg)
  Log Koa (Koawin est  ): 15.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.75 
       Octanol/air (Koa) model:  1.36E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.4698 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.991 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (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 = 2.035 (BCF = 108.4)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.272E+010  hours   (3.03E+009 days)
    Half-Life from Model Lake : 7.933E+011  hours   (3.305E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       1.18e-006       3.98         1000       
   Water     4.7             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.588           3.89e+004    0          
     Persistence Time: 7.65e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement