ChemSpider 2D Image | {4-[3-(Cyclopropylamino)-4-nitrophenyl]-1-piperazinyl}[4-(2-methyl-2-propanyl)phenyl]methanone | C24H30N4O3

{4-[3-(Cyclopropylamino)-4-nitrophenyl]-1-piperazinyl}[4-(2-methyl-2-propanyl)phenyl]methanone

  • Molecular FormulaC24H30N4O3
  • Average mass422.520 Da
  • Monoisotopic mass422.231781 Da
  • ChemSpider ID2187879

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

{4-[3-(Cyclopropylamino)-4-nitrophenyl]-1-piperazinyl}[4-(2-methyl-2-propanyl)phenyl]methanon [German] [ACD/IUPAC Name]
{4-[3-(Cyclopropylamino)-4-nitrophenyl]-1-piperazinyl}[4-(2-methyl-2-propanyl)phenyl]methanone [ACD/IUPAC Name]
{4-[3-(Cyclopropylamino)-4-nitrophényl]-1-pipérazinyl}[4-(2-méthyl-2-propanyl)phényl]méthanone [French] [ACD/IUPAC Name]
Methanone, [4-[3-(cyclopropylamino)-4-nitrophenyl]-1-piperazinyl][4-(1,1-dimethylethyl)phenyl]- [ACD/Index Name]
(4-tert-Butyl-phenyl)-[4-(3-cyclopropylamino-4-nitro-phenyl)-piperazin-1-yl]-methanone
(4-tert-butylphenyl)-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]methanone
(4-tert-butylphenyl){4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl}methanone
4-(tert-butyl)phenyl 4-[3-(cyclopropylamino)-4-nitrophenyl]piperazinyl ketone
432494-47-8 [RN]
5-[4-(4-tert-butylbenzoyl)-1-piperazinyl]-N-cyclopropyl-2-nitroaniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2964/0124826 [DBID]
EU-0044407 [DBID]
ZINC04575242 [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: 638.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.3±3.0 kJ/mol
    Flash Point: 339.9±31.5 °C
    Index of Refraction: 1.640
    Molar Refractivity: 121.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.98
    ACD/LogD (pH 5.5): 4.90
    ACD/BCF (pH 5.5): 3102.60
    ACD/KOC (pH 5.5): 10989.11
    ACD/LogD (pH 7.4): 4.90
    ACD/BCF (pH 7.4): 3102.84
    ACD/KOC (pH 7.4): 10989.95
    Polar Surface Area: 81 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 337.1±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-012  (Modified Grain method)
    Subcooled liquid VP: 1.12E-009 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):  0.08413
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.76E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.714E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -13.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1714
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4398  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7854  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5912
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2201
 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):  1.49E-007 Pa (1.12E-009 mm Hg)
  Log Koa (Koawin est  ): 18.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.1 
       Octanol/air (Koa) model:  9.31E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.8927 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.520 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.33E+004
      Log Koc:  4.522 

 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 = 3.286 (BCF = 1932)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  9.76E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.233E+012  hours   (5.138E+010 days)
    Half-Life from Model Lake : 1.345E+013  hours   (5.605E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       1.67e-006       1.04         1000       
   Water     2.58            4.32e+003    1000       
   Soil      78.9            8.64e+003    1000       
   Sediment  18.5            3.89e+004    0          
     Persistence Time: 9.98e+003 hr

    Click to predict properties on the Chemicalize site


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