ChemSpider 2D Image | N-(2-Furylmethyl)-5-(4-methyl-1-piperazinyl)-2-nitroaniline | C16H20N4O3

N-(2-Furylmethyl)-5-(4-methyl-1-piperazinyl)-2-nitroaniline

  • Molecular FormulaC16H20N4O3
  • Average mass316.355 Da
  • Monoisotopic mass316.153534 Da
  • ChemSpider ID2180356

More details:

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

2-Furanmethanamine, N-[5-(4-methyl-1-piperazinyl)-2-nitrophenyl]- [ACD/Index Name]
N-(2-Furylmethyl)-5-(4-methyl-1-piperazinyl)-2-nitroanilin [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-5-(4-methyl-1-piperazinyl)-2-nitroaniline [ACD/IUPAC Name]
N-(2-Furylméthyl)-5-(4-méthyl-1-pipérazinyl)-2-nitroaniline [French] [ACD/IUPAC Name]
N-(2-Furylmethyl)-5-(4-methylpiperazin-1-yl)-2-nitroaniline
(2-furylmethyl)[5-(4-methyl-1-piperazinyl)-2-nitrophenyl]amine
(2-furylmethyl)[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]amine
(2-furylmethyl)[5-(4-methylpiperazinyl)-2-nitrophenyl]amine
430450-12-7 [RN]
AC1MEOGU
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3008/0126748 [DBID]
EU-0043890 [DBID]
MLS000678850 [DBID]
SMR000269912 [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: 508.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.9±3.0 kJ/mol
    Flash Point: 261.4±30.1 °C
    Index of Refraction: 1.626
    Molar Refractivity: 87.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 1.65
    ACD/BCF (pH 5.5): 4.16
    ACD/KOC (pH 5.5): 31.85
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 126.36
    ACD/KOC (pH 7.4): 966.32
    Polar Surface Area: 77 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 247.6±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-008  (Modified Grain method)
    Subcooled liquid VP: 1.28E-006 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):  654.7
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  321.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.920E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -11.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3524
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6859  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5985  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6711
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9451
 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):  0.000171 Pa (1.28E-006 mm Hg)
  Log Koa (Koawin est  ): 13.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0176 
       Octanol/air (Koa) model:  16.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.388 
       Mackay model           :  0.584 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 318.6871 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.165 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.486 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.444E+004
      Log Koc:  4.388 

 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 = 1.270 (BCF = 18.63)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.771E+009  hours   (3.238E+008 days)
    Half-Life from Model Lake : 8.478E+010  hours   (3.532E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       6.84e-007       0.805        1000       
   Water     11.3            4.32e+003    1000       
   Soil      88.6            8.64e+003    1000       
   Sediment  0.115           3.89e+004    0          
     Persistence Time: 4.94e+003 hr

    Click to predict properties on the Chemicalize site


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