ChemSpider 2D Image | 1-(4,5-Dimethoxy-2-nitrobenzyl)-4-(3-pyridinylmethyl)piperazine | C19H24N4O4

1-(4,5-Dimethoxy-2-nitrobenzyl)-4-(3-pyridinylmethyl)piperazine

  • Molecular FormulaC19H24N4O4
  • Average mass372.418 Da
  • Monoisotopic mass372.179749 Da
  • ChemSpider ID958420

More details:

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

1-(4,5-Dimethoxy-2-nitrobenzyl)-4-(3-pyridinylmethyl)piperazin [German] [ACD/IUPAC Name]
1-(4,5-Dimethoxy-2-nitrobenzyl)-4-(3-pyridinylmethyl)piperazine [ACD/IUPAC Name]
1-(4,5-Diméthoxy-2-nitrobenzyl)-4-(3-pyridinylméthyl)pipérazine [French] [ACD/IUPAC Name]
1-(4,5-Dimethoxy-2-nitro-benzyl)-4-pyridin-3-ylmethyl-piperazine
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(pyridin-3-yl)methyl]piperazine
Piperazine, 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(3-pyridinylmethyl)- [ACD/Index Name]
1-(4,5-dimethoxy-2-nitrobenzyl)-4-(pyridin-3-ylmethyl)piperazine
1-{2-nitro-4,5-dimethoxybenzyl}-4-(3-pyridinylmethyl)piperazine
355823-52-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/13150535 [DBID]
BAS 01840506 [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: 528.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±3.0 kJ/mol
    Flash Point: 273.2±28.7 °C
    Index of Refraction: 1.599
    Molar Refractivity: 101.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.90
    ACD/LogD (pH 5.5): 0.63
    ACD/BCF (pH 5.5): 1.13
    ACD/KOC (pH 5.5): 22.20
    ACD/LogD (pH 7.4): 1.43
    ACD/BCF (pH 7.4): 7.08
    ACD/KOC (pH 7.4): 138.87
    Polar Surface Area: 84 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 298.3±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.41E-010  (Modified Grain method)
    Subcooled liquid VP: 6.81E-008 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):  5.707e+004
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13304 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.221E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -16.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0361
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3666  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7615  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3785
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7570
 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):  9.08E-006 Pa (6.81E-008 mm Hg)
  Log Koa (Koawin est  ): 17.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.33 
       Octanol/air (Koa) model:  4.39E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4638 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.438E+004
      Log Koc:  4.926 

 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: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.039E+014  hours   (3.766E+013 days)
    Half-Life from Model Lake : 9.861E+015  hours   (4.109E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.89e-010       1.28         1000       
   Water     47.7            4.32e+003    1000       
   Soil      52.2            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


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