ChemSpider 2D Image | N-(2-Cyano-4,5-dimethoxyphenyl)-2-[4-(4-nitrophenyl)-1-piperazinyl]acetamide | C21H23N5O5

N-(2-Cyano-4,5-dimethoxyphenyl)-2-[4-(4-nitrophenyl)-1-piperazinyl]acetamide

  • Molecular FormulaC21H23N5O5
  • Average mass425.438 Da
  • Monoisotopic mass425.169922 Da
  • ChemSpider ID4098788

More details:

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

1-Piperazineacetamide, N-(2-cyano-4,5-dimethoxyphenyl)-4-(4-nitrophenyl)- [ACD/Index Name]
N-(2-Cyan-4,5-dimethoxyphenyl)-2-[4-(4-nitrophenyl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
N-(2-Cyano-4,5-dimethoxyphenyl)-2-[4-(4-nitrophenyl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-(2-Cyano-4,5-diméthoxyphényl)-2-[4-(4-nitrophényl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]
N-(2-cyano-4,5-dimethoxyphenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
N-(2-Cyano-4,5-dimethoxy-phenyl)-2-[4-(4-nitro-phenyl)-piperazin-1-yl]-acetamide
N-(2-cyano-4,5-dimethoxyphenyl)-2-[4-(4-nitrophenyl)piperazinyl]acetamide

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

A3488/0147885 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 683.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.2±3.0 kJ/mol
Flash Point: 367.1±31.5 °C
Index of Refraction: 1.640
Molar Refractivity: 112.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.18
ACD/KOC (pH 5.5): 449.52
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.47
ACD/KOC (pH 7.4): 465.61
Polar Surface Area: 124 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 68.8±5.0 dyne/cm
Molar Volume: 311.2±5.0 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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-014  (Modified Grain method)
    Subcooled liquid VP: 1.97E-011 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):  28.87
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9684 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.814E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -18.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6104
   Biowin2 (Non-Linear Model)     :   0.8635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3270  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8440  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1436
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9253
 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):  2.63E-009 Pa (1.97E-011 mm Hg)
  Log Koa (Koawin est  ): 20.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+003 
       Octanol/air (Koa) model:  2.84E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.1414 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.822 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5243
      Log Koc:  3.720 

 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 = 0.393 (BCF = 2.471)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.55E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.176E+017  hours   (9.066E+015 days)
    Half-Life from Model Lake : 2.374E+018  hours   (9.891E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       3.26e-009       1.64         1000       
   Water     39.3            4.32e+003    1000       
   Soil      60.6            8.64e+003    1000       
   Sediment  0.0985          3.89e+004    0          
     Persistence Time: 1.98e+003 hr

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