ChemSpider 2D Image | [4-(2,3-Dimethoxybenzoyl)-1-piperazinyl](4-nitrophenyl)methanone | C20H21N3O6

[4-(2,3-Dimethoxybenzoyl)-1-piperazinyl](4-nitrophenyl)methanone

  • Molecular FormulaC20H21N3O6
  • Average mass399.397 Da
  • Monoisotopic mass399.143036 Da
  • ChemSpider ID974506

More details:

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

(2,3-Dimethoxy-phenyl)-[4-(4-nitro-benzoyl)-piperazin-1-yl]-methanone
[4-(2,3-Dimethoxybenzoyl)-1-piperazinyl](4-nitrophenyl)methanon [German] [ACD/IUPAC Name]
[4-(2,3-Dimethoxybenzoyl)-1-piperazinyl](4-nitrophenyl)methanone [ACD/IUPAC Name]
[4-(2,3-Diméthoxybenzoyl)-1-pipérazinyl](4-nitrophényl)méthanone [French] [ACD/IUPAC Name]
[4-(2,3-Dimethoxybenzoyl)piperazin-1-yl](4-nitrophenyl)methanone
Methanone, [4-(2,3-dimethoxybenzoyl)-1-piperazinyl](4-nitrophenyl)- [ACD/Index Name]
(2,3-dimethoxyphenyl){4-[(4-nitrophenyl)carbonyl]piperazin-1-yl}methanone
[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
1-(2,3-dimethoxybenzoyl)-4-(4-nitrobenzoyl)piperazine
2,3-dimethoxyphenyl 4-[(4-nitrophenyl)carbonyl]piperazinyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03050130 [DBID]
ZINC00893228 [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: 638.2±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: 339.8±31.5 °C
    Index of Refraction: 1.609
    Molar Refractivity: 104.8±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.15
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 8.12
    ACD/KOC (pH 5.5): 155.82
    ACD/LogD (pH 7.4): 1.50
    ACD/BCF (pH 7.4): 8.12
    ACD/KOC (pH 7.4): 155.82
    Polar Surface Area: 105 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 55.5±3.0 dyne/cm
    Molar Volume: 302.5±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) =  0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-012  (Modified Grain method)
    Subcooled liquid VP: 7.54E-010 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):  503.5
       log Kow used: 0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.611E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.47  (KowWin est)
  Log Kaw used:  -15.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9365
   Biowin2 (Non-Linear Model)     :   0.9911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9223  (months      )
   Biowin4 (Primary Survey Model) :   3.7282  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1173
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4649
 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):  1.01E-007 Pa (7.54E-010 mm Hg)
  Log Koa (Koawin est  ): 15.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.8 
       Octanol/air (Koa) model:  895 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.6118 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1695
      Log Koc:  3.229 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.91E+013  hours   (2.462E+012 days)
    Half-Life from Model Lake : 6.447E+014  hours   (2.686E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.24e-007       3.8          1000       
   Water     47.4            1.44e+003    1000       
   Soil      52.5            2.88e+003    1000       
   Sediment  0.0949          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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