ChemSpider 2D Image | [4-(2-Chloro-4-nitrophenyl)-1-piperazinyl](5-methyl-2-furyl)methanone | C16H16ClN3O4

[4-(2-Chloro-4-nitrophenyl)-1-piperazinyl](5-methyl-2-furyl)methanone

  • Molecular FormulaC16H16ClN3O4
  • Average mass349.769 Da
  • Monoisotopic mass349.082947 Da
  • ChemSpider ID2139854

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

[4-(2-Chlor-4-nitrophenyl)-1-piperazinyl](5-methyl-2-furyl)methanon [German] [ACD/IUPAC Name]
[4-(2-Chloro-4-nitrophenyl)-1-piperazinyl](5-methyl-2-furyl)methanone [ACD/IUPAC Name]
[4-(2-Chloro-4-nitrophényl)-1-pipérazinyl](5-méthyl-2-furyl)méthanone [French] [ACD/IUPAC Name]
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl](5-methylfuran-2-yl)methanone
[4-(2-Chloro-4-nitro-phenyl)-piperazin-1-yl]-(5-methyl-furan-2-yl)-methanone
Methanone, [4-(2-chloro-4-nitrophenyl)-1-piperazinyl](5-methyl-2-furanyl)- [ACD/Index Name]
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methylfuran-2-yl)methanone
1-(2-chloro-4-nitrophenyl)-4-(5-methyl-2-furoyl)piperazine
1-(2-chloro-4-nitrophenyl)-4-(5-methylfuran-2-carbonyl)piperazine
4-(2-chloro-4-nitrophenyl)piperazinyl 5-methyl(2-furyl) ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01972564 [DBID]
ZINC04959375 [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: 547.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.7±3.0 kJ/mol
    Flash Point: 285.1±30.1 °C
    Index of Refraction: 1.616
    Molar Refractivity: 88.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 184.40
    ACD/KOC (pH 5.5): 1456.95
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 184.40
    ACD/KOC (pH 7.4): 1456.96
    Polar Surface Area: 83 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 252.6±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-009  (Modified Grain method)
    Subcooled liquid VP: 1.45E-007 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):  15.96
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.113E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -12.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1531
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6662  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9183  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3066
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7520
 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):  1.93E-005 Pa (1.45E-007 mm Hg)
  Log Koa (Koawin est  ): 14.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  97.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.925 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.6540 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.869 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.887 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4049
      Log Koc:  3.607 

 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 = 1.284 (BCF = 19.23)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.679E+010  hours   (1.95E+009 days)
    Half-Life from Model Lake : 5.105E+011  hours   (2.127E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       5.76e-007       1.74         1000       
   Water     11              4.32e+003    1000       
   Soil      88.8            8.64e+003    1000       
   Sediment  0.117           3.89e+004    0          
     Persistence Time: 5.01e+003 hr

    Click to predict properties on the Chemicalize site


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