ChemSpider 2D Image | 1-(4-{3-[(2-Furylmethyl)amino]-4-nitrophenyl}-1-piperazinyl)-2,2-dimethyl-1-propanone | C20H26N4O4

1-(4-{3-[(2-Furylmethyl)amino]-4-nitrophenyl}-1-piperazinyl)-2,2-dimethyl-1-propanone

  • Molecular FormulaC20H26N4O4
  • Average mass386.445 Da
  • Monoisotopic mass386.195404 Da
  • ChemSpider ID2190573

More details:

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

1-(4-{3-[(2-Furylmethyl)amino]-4-nitrophenyl}-1-piperazinyl)-2,2-dimethyl-1-propanon [German] [ACD/IUPAC Name]
1-(4-{3-[(2-Furylmethyl)amino]-4-nitrophenyl}-1-piperazinyl)-2,2-dimethyl-1-propanone [ACD/IUPAC Name]
1-(4-{3-[(2-Furylméthyl)amino]-4-nitrophényl}-1-pipérazinyl)-2,2-diméthyl-1-propanone [French] [ACD/IUPAC Name]
1-(4-{3-[(2-Furylmethyl)amino]-4-nitrophenyl}piperazin-1-yl)-2,2-dimethylpropan-1-one
1-Propanone, 1-[4-[3-[(2-furanylmethyl)amino]-4-nitrophenyl]-1-piperazinyl]-2,2-dimethyl- [ACD/Index Name]
1-(4-{3-[(2-furylmethyl)amino]-4-nitrophenyl}piperazinyl)-2,2-dimethylpropan-1-one
1-(4-{3-[(furan-2-ylmethyl)amino]-4-nitrophenyl}piperazin-1-yl)-2,2-dimethylpropan-1-one
1-(4-{3-[(Furan-2-ylmethyl)-amino]-4-nitro-phenyl}-piperazin-1-yl)-2,2-dimethyl-propan-1-one
1-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
433244-67-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3047/0128654 [DBID]
ZINC04575576 [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: 604.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.9±3.0 kJ/mol
    Flash Point: 319.6±31.5 °C
    Index of Refraction: 1.604
    Molar Refractivity: 106.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 616.03
    ACD/KOC (pH 5.5): 3454.36
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 616.18
    ACD/KOC (pH 7.4): 3455.20
    Polar Surface Area: 95 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 55.5±3.0 dyne/cm
    Molar Volume: 308.4±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-010  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  4.661
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.553 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.593E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -13.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1543
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5195  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8374  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5997
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9314
 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):  2.16E-006 Pa (1.62E-008 mm Hg)
  Log Koa (Koawin est  ): 17.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39 
       Octanol/air (Koa) model:  3.26E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.0658 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.751E+004
      Log Koc:  4.829 

 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 = 1.916 (BCF = 82.38)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.486E+012  hours   (1.036E+011 days)
    Half-Life from Model Lake : 2.712E+013  hours   (1.13E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       6.73e-008       1            1000       
   Water     5.07            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.417           3.89e+004    0          
     Persistence Time: 7.42e+003 hr

    Click to predict properties on the Chemicalize site


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