Found 4572 results

Search term: MF = 'C_{17}H_{24}N_{4}O_{4}'
ChemSpider 2D Image | 1-(4-{4-Nitro-3-[(tetrahydro-2-furanylmethyl)amino]phenyl}-1-piperazinyl)ethanone | C17H24N4O4

1-(4-{4-Nitro-3-[(tetrahydro-2-furanylmethyl)amino]phenyl}-1-piperazinyl)ethanone

  • Molecular FormulaC17H24N4O4
  • Average mass348.397 Da
  • Monoisotopic mass348.179749 Da
  • ChemSpider ID2223722

More details:

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

1-(4-{4-Nitro-3-[(tetrahydro-2-furanylmethyl)amino]phenyl}-1-piperazinyl)ethanon [German] [ACD/IUPAC Name]
1-(4-{4-Nitro-3-[(tetrahydro-2-furanylmethyl)amino]phenyl}-1-piperazinyl)ethanone [ACD/IUPAC Name]
1-(4-{4-Nitro-3-[(tétrahydro-2-furanylméthyl)amino]phényl}-1-pipérazinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[4-[4-nitro-3-[[(tetrahydro-2-furanyl)methyl]amino]phenyl]-1-piperazinyl]- [ACD/Index Name]
1-(4-{4-nitro-3-[(tetrahydrofuran-2-ylmethyl)amino]phenyl}piperazin-1-yl)ethanone
1-(4-{4-Nitro-3-[(tetrahydro-furan-2-ylmethyl)-amino]-phenyl}-piperazin-1-yl)-ethanone
1-[4-[4-nitro-3-(oxolan-2-ylmethylamino)phenyl]piperazin-1-yl]ethanone
5-(4-acetyl-1-piperazinyl)-2-nitro-N-(tetrahydro-2-furanylmethyl)aniline
662163-93-1 [RN]

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

MLS000580541 [DBID]
SMR000199429 [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: 616.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.4±3.0 kJ/mol
    Flash Point: 326.6±31.5 °C
    Index of Refraction: 1.606
    Molar Refractivity: 93.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): 2.10
    ACD/BCF (pH 5.5): 23.25
    ACD/KOC (pH 5.5): 330.94
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 23.26
    ACD/KOC (pH 7.4): 330.98
    Polar Surface Area: 91 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 271.1±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.93E-010  (Modified Grain method)
    Subcooled liquid VP: 5.81E-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):  191.5
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1742.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.659E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -15.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2996
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8070  (months      )
   Biowin4 (Primary Survey Model) :   3.0360  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4014
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6963
 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):  7.75E-006 Pa (5.81E-008 mm Hg)
  Log Koa (Koawin est  ): 17.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.387 
       Octanol/air (Koa) model:  9.68E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.9955 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.903 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  833.6
      Log Koc:  2.921 

 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 = 0.670 (BCF = 4.679)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.922E+014  hours   (1.218E+013 days)
    Half-Life from Model Lake : 3.188E+015  hours   (1.328E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       6.56e-010       0.93         1000       
   Water     28.2            1.44e+003    1000       
   Soil      71.7            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement