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ChemSpider 2D Image | Cyclobutyl[4-(4-nitrophenyl)-1-piperazinyl]methanone | C15H19N3O3

Cyclobutyl[4-(4-nitrophenyl)-1-piperazinyl]methanone

  • Molecular FormulaC15H19N3O3
  • Average mass289.330 Da
  • Monoisotopic mass289.142639 Da
  • ChemSpider ID2243456

More details:

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

Cyclobutyl[4-(4-nitrophenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
Cyclobutyl[4-(4-nitrophenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
Cyclobutyl[4-(4-nitrophényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, cyclobutyl[4-(4-nitrophenyl)-1-piperazinyl]- [ACD/Index Name]
1-(cyclobutylcarbonyl)-4-(4-nitrophenyl)piperazine
1-CYCLOBUTANECARBONYL-4-(4-NITROPHENYL)PIPERAZINE
cyclobutyl 4-(4-nitrophenyl)piperazinyl ketone
cyclobutyl[4-(4-nitrophenyl)piperazin-1-yl]methanone
Cyclobutyl-[4-(4-nitro-phenyl)-piperazin-1-yl]-methanone
MFCD06004781

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

ZINC04750366 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 519.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 267.7±28.7 °C
Index of Refraction: 1.613
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 59.09
ACD/KOC (pH 5.5): 645.17
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 59.10
ACD/KOC (pH 7.4): 645.19
Polar Surface Area: 69 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 222.9±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.81E-008  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  58.25
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  294.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.144E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -11.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3097
   Biowin2 (Non-Linear Model)     :   0.0415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0812  (months      )
   Biowin4 (Primary Survey Model) :   3.2393  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1110
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2031
 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):  0.000251 Pa (1.88E-006 mm Hg)
  Log Koa (Koawin est  ): 13.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  8.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.302 
       Mackay model           :  0.489 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.6258 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.898 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.395 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2007
      Log Koc:  3.303 

 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 = 1.099 (BCF = 12.57)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.684E+009  hours   (2.785E+008 days)
    Half-Life from Model Lake : 7.292E+010  hours   (3.038E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       1.44e-006       3.8          1000       
   Water     16.8            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.23e+003 hr

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