ChemSpider 2D Image | 2-(2,3-Dimethylphenoxy)-1-[4-(4-methoxy-2-nitrophenyl)-1-piperazinyl]ethanone | C21H25N3O5

2-(2,3-Dimethylphenoxy)-1-[4-(4-methoxy-2-nitrophenyl)-1-piperazinyl]ethanone

  • Molecular FormulaC21H25N3O5
  • Average mass399.440 Da
  • Monoisotopic mass399.179413 Da
  • ChemSpider ID2942020

More details:

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

2-(2,3-Dimethylphenoxy)-1-[4-(4-methoxy-2-nitrophenyl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
2-(2,3-Dimethylphenoxy)-1-[4-(4-methoxy-2-nitrophenyl)-1-piperazinyl]ethanone [ACD/IUPAC Name]
2-(2,3-Diméthylphénoxy)-1-[4-(4-méthoxy-2-nitrophényl)-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(2,3-dimethylphenoxy)-1-[4-(4-methoxy-2-nitrophenyl)-1-piperazinyl]- [ACD/Index Name]
1-[(2,3-dimethylphenoxy)acetyl]-4-(4-methoxy-2-nitrophenyl)piperazine
2-(2,3-dimethylphenoxy)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone
2-(2,3-Dimethyl-phenoxy)-1-[4-(4-methoxy-2-nitro-phenyl)-piperazin-1-yl]-ethanone
piperazine, 1-[(2,3-dimethylphenoxy)acetyl]-4-(4-methoxy-2-nitrophenyl)-

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

ZINC04125225 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 631.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.3±3.0 kJ/mol
Flash Point: 335.4±31.5 °C
Index of Refraction: 1.591
Molar Refractivity: 108.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 303.49
ACD/KOC (pH 5.5): 2081.21
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 303.52
ACD/KOC (pH 7.4): 2081.41
Polar Surface Area: 88 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 320.8±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-011  (Modified Grain method)
    Subcooled liquid VP: 4.31E-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):  1.378
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.99E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.106E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -12.544  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6304
   Biowin2 (Non-Linear Model)     :   0.7205
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5719  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0977  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0294
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5144
 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):  5.75E-007 Pa (4.31E-009 mm Hg)
  Log Koa (Koawin est  ): 16.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22 
       Octanol/air (Koa) model:  2.54E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.8245 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.945 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.028E+004
      Log Koc:  4.012 

 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 = 1.969 (BCF = 93.14)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  6.99E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.674E+011  hours   (6.975E+009 days)
    Half-Life from Model Lake : 1.826E+012  hours   (7.609E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       3.93e-006       1.89         1000       
   Water     4.88            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.488           3.89e+004    0          
     Persistence Time: 7.53e+003 hr

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