ChemSpider 2D Image | 5-Nitro-2-(4-phenyl-1-piperazinyl)benzaldehyde | C17H17N3O3

5-Nitro-2-(4-phenyl-1-piperazinyl)benzaldehyde

  • Molecular FormulaC17H17N3O3
  • Average mass311.335 Da
  • Monoisotopic mass311.126984 Da
  • ChemSpider ID4094455

More details:

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

5-Nitro-2-(4-phenyl-1-piperazinyl)benzaldehyd [German] [ACD/IUPAC Name]
5-Nitro-2-(4-phenyl-1-piperazinyl)benzaldehyde [ACD/IUPAC Name]
5-Nitro-2-(4-phényl-1-pipérazinyl)benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 5-nitro-2-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
[871807-34-0] [RN]
5-nitro-2-(4-phenylpiperazin-1-yl)benzaldehyde
5-Nitro-2-(4-phenylpiperazino)benzenecarbaldehyde
871807-34-0 [RN]
JS-215C
MFCD06783545 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05325294 [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: 524.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 270.8±30.1 °C
    Index of Refraction: 1.651
    Molar Refractivity: 87.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 185.97
    ACD/KOC (pH 5.5): 1259.48
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 314.37
    ACD/KOC (pH 7.4): 2129.02
    Polar Surface Area: 69 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 58.5±3.0 dyne/cm
    Molar Volume: 240.5±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.75E-009  (Modified Grain method)
    Subcooled liquid VP: 5.08E-007 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):  5.129
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.242 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.787E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -10.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2965
   Biowin2 (Non-Linear Model)     :   0.6486
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8763  (months      )
   Biowin4 (Primary Survey Model) :   2.9157  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0153
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4304
 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):  6.77E-005 Pa (5.08E-007 mm Hg)
  Log Koa (Koawin est  ): 14.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0443 
       Octanol/air (Koa) model:  27.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.615 
       Mackay model           :  0.78 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.2006 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.698 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2922
      Log Koc:  3.466 

 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 = 1.935 (BCF = 86.13)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.803E+009  hours   (7.512E+007 days)
    Half-Life from Model Lake : 1.967E+010  hours   (8.195E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       8.91e-006       1.21         1000       
   Water     9.36            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.658           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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