ChemSpider 2D Image | 1-[(5-chloro-2-nitrophenyl)carbonyl]-4-ethylpiperazine | C13H16ClN3O3

1-[(5-chloro-2-nitrophenyl)carbonyl]-4-ethylpiperazine

  • Molecular FormulaC13H16ClN3O3
  • Average mass297.737 Da
  • Monoisotopic mass297.088013 Da
  • ChemSpider ID786397

More details:

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

(5-Chlor-2-nitrophenyl)(4-ethyl-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
(5-Chloro-2-nitrophenyl)(4-ethyl-1-piperazinyl)methanone [ACD/IUPAC Name]
(5-Chloro-2-nitrophényl)(4-éthyl-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
1-[(5-chloro-2-nitrophenyl)carbonyl]-4-ethylpiperazine
Methanone, (5-chloro-2-nitrophenyl)(4-ethyl-1-piperazinyl)- [ACD/Index Name]
(5-chloro-2-nitrophenyl)(4-ethylpiperazin-1-yl)methanone
(5-Chloro-2-nitro-phenyl)-(4-ethyl-piperazin-1-yl)-methanone
1-(5-chloro-2-nitrobenzoyl)-4-ethylpiperazine
5-chloro-2-nitrophenyl 4-ethylpiperazinyl ketone
MFCD03394341

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

Density: 1.3±0.1 g/cm3
Boiling Point: 462.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 233.5±28.7 °C
Index of Refraction: 1.584
Molar Refractivity: 76.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.58
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 7.95
ACD/KOC (pH 7.4): 138.05
Polar Surface Area: 69 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 227.0±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.09E-008  (Modified Grain method)
    Subcooled liquid VP: 2.88E-006 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):  427.2
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2337.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.419E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -12.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1232
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8560  (months      )
   Biowin4 (Primary Survey Model) :   3.0619  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1599
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2429
 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):  0.000384 Pa (2.88E-006 mm Hg)
  Log Koa (Koawin est  ): 13.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00781 
       Octanol/air (Koa) model:  9.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.22 
       Mackay model           :  0.385 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.7141 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.063 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1717
      Log Koc:  3.235 

 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 = 0.275 (BCF = 1.885)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.419E+010  hours   (3.508E+009 days)
    Half-Life from Model Lake : 9.184E+011  hours   (3.827E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.63e-007       2.13         1000       
   Water     39.2            1.44e+003    1000       
   Soil      60.7            2.88e+003    1000       
   Sediment  0.0905          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

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