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Search term: MF = 'C_{10}H_{12}Cl_{2}N_{4}O'
ChemSpider 2D Image | 2,2-Dichloro-1-[4-(2-pyrimidinyl)-1-piperazinyl]ethanone | C10H12Cl2N4O

2,2-Dichloro-1-[4-(2-pyrimidinyl)-1-piperazinyl]ethanone

  • Molecular FormulaC10H12Cl2N4O
  • Average mass275.134 Da
  • Monoisotopic mass274.038818 Da
  • ChemSpider ID3396534

More details:

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

2,2-Dichlor-1-[4-(2-pyrimidinyl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
2,2-Dichloro-1-[4-(2-pyrimidinyl)-1-piperazinyl]ethanone [ACD/IUPAC Name]
2,2-Dichloro-1-[4-(2-pyrimidinyl)-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
546116-26-1 [RN]
Ethanone, 2,2-dichloro-1-[4-(2-pyrimidinyl)-1-piperazinyl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 455.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 229.4±31.5 °C
Index of Refraction: 1.587
Molar Refractivity: 65.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.16
ACD/KOC (pH 5.5): 106.05
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.35
ACD/KOC (pH 7.4): 130.59
Polar Surface Area: 49 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 193.6±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.68E-007  (Modified Grain method)
    Subcooled liquid VP: 1.79E-005 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):  1939
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4893e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.434E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -9.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3987
   Biowin2 (Non-Linear Model)     :   0.0157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9358  (months      )
   Biowin4 (Primary Survey Model) :   3.1670  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0095
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7682
 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):  0.00239 Pa (1.79E-005 mm Hg)
  Log Koa (Koawin est  ): 10.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  0.00883 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0434 
       Mackay model           :  0.0914 
       Octanol/air (Koa) model:  0.414 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.2858 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.028 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0674 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.89
      Log Koc:  1.924 

 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 = 0.152 (BCF = 1.419)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  8.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.11E+008  hours   (4.625E+006 days)
    Half-Life from Model Lake : 1.211E+009  hours   (5.045E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       9.56e-005       4.06         1000       
   Water     41.8            1.44e+003    1000       
   Soil      58.1            2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.32e+003 hr

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