Found 2009 results

Search term: C18H16Cl2N2O2 (Found by molecular formula)
ChemSpider 2D Image | (4-Benzoyl-1-piperazinyl)(2,4-dichlorophenyl)methanone | C18H16Cl2N2O2

(4-Benzoyl-1-piperazinyl)(2,4-dichlorophenyl)methanone

  • Molecular FormulaC18H16Cl2N2O2
  • Average mass363.238 Da
  • Monoisotopic mass362.058868 Da
  • ChemSpider ID496450

More details:

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

(4-Benzoyl-1-piperazinyl)(2,4-dichlorophenyl)methanone [ACD/IUPAC Name]
(4-Benzoyl-1-pipérazinyl)(2,4-dichlorophényl)méthanone [French] [ACD/IUPAC Name]
(4-Benzoyl-1-piperazinyl)(2,4-dichlorphenyl)methanon [German] [ACD/IUPAC Name]
(4-Benzoylpiperazin-1-yl)(2,4-dichlorophenyl)methanone
(4-Benzoyl-piperazin-1-yl)-(2,4-dichloro-phenyl)-methanone
Methanone, (4-benzoyl-1-piperazinyl)(2,4-dichlorophenyl)- [ACD/Index Name]
(2,4-dichlorophenyl)[4-(phenylcarbonyl)piperazin-1-yl]methanone
(4-benzoylpiperazino)(2,4-dichlorophenyl)methanone
1-benzoyl-4-(2,4-dichlorobenzoyl)piperazine
2,4-dichlorophenyl 4-(phenylcarbonyl)piperazinyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00666485 [DBID]
Bionet1_003615 [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: 561.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 293.6±30.1 °C
Index of Refraction: 1.629
Molar Refractivity: 94.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 137.76
ACD/KOC (pH 5.5): 1182.44
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 137.76
ACD/KOC (pH 7.4): 1182.45
Polar Surface Area: 41 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 266.5±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-010  (Modified Grain method)
    Subcooled liquid VP: 3.56E-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):  56.81
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.072 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.214E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -10.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7582
   Biowin2 (Non-Linear Model)     :   0.7313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8968  (months      )
   Biowin4 (Primary Survey Model) :   3.4087  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0417
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1295
 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):  4.75E-006 Pa (3.56E-008 mm Hg)
  Log Koa (Koawin est  ): 12.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.632 
       Octanol/air (Koa) model:  1.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.4977 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.492 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7456
      Log Koc:  3.872 

 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 = 1.065 (BCF = 11.61)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.416E+009  hours   (5.9E+007 days)
    Half-Life from Model Lake : 1.545E+010  hours   (6.437E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       0.000175        4.98         1000       
   Water     17.6            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.18e+003 hr

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