ChemSpider 2D Image | (4-{3-[(2,2-Dimethylpropyl)amino]-4-nitrophenyl}-1-piperazinyl)(2-furyl)methanone | C20H26N4O4

(4-{3-[(2,2-Dimethylpropyl)amino]-4-nitrophenyl}-1-piperazinyl)(2-furyl)methanone

  • Molecular FormulaC20H26N4O4
  • Average mass386.445 Da
  • Monoisotopic mass386.195404 Da
  • ChemSpider ID2264115

More details:

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

(4-{3-[(2,2-Dimethylpropyl)amino]-4-nitrophenyl}-1-piperazinyl)(2-furyl)methanon [German] [ACD/IUPAC Name]
(4-{3-[(2,2-Dimethylpropyl)amino]-4-nitrophenyl}-1-piperazinyl)(2-furyl)methanone [ACD/IUPAC Name]
(4-{3-[(2,2-Diméthylpropyl)amino]-4-nitrophényl}-1-pipérazinyl)(2-furyl)méthanone [French] [ACD/IUPAC Name]
(4-{3-[(2,2-Dimethylpropyl)amino]-4-nitrophenyl}piperazin-1-yl)(2-furyl)methanone
Methanone, [4-[3-[(2,2-dimethylpropyl)amino]-4-nitrophenyl]-1-piperazinyl]-2-furanyl- [ACD/Index Name]
(2,2-dimethylpropyl){5-[4-(2-furoyl)-1-piperazinyl]-2-nitrophenyl}amine
(4-{3-[(2,2-dimethylpropyl)amino]-4-nitrophenyl}piperazin-1-yl)(furan-2-yl)methanone
[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-(furan-2-yl)methanone
{4-[3-(2,2-Dimethyl-propylamino)-4-nitro-phenyl]-piperazin-1-yl}-furan-2-yl-methanone
839681-56-0 [RN]

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

ZINC04740980 [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: 594.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.6±3.0 kJ/mol
    Flash Point: 313.5±30.1 °C
    Index of Refraction: 1.604
    Molar Refractivity: 106.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 4.23
    ACD/BCF (pH 5.5): 968.74
    ACD/KOC (pH 5.5): 4776.37
    ACD/LogD (pH 7.4): 4.23
    ACD/BCF (pH 7.4): 968.96
    ACD/KOC (pH 7.4): 4777.46
    Polar Surface Area: 95 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 309.9±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) =  3.45

 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):  4.233
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.754E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -13.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.659
      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)    :  -0.4946
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8981
 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  ): 16.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39 
       Octanol/air (Koa) model:  1.12E+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 = 256.9742 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.968 Min
   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    :  2.724E+004
      Log Koc:  4.435 

 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 = 1.954 (BCF = 89.86)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.622E+011  hours   (3.176E+010 days)
    Half-Life from Model Lake : 8.315E+012  hours   (3.465E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       2.17e-007       0.999        1000       
   Water     4.93            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.467           3.89e+004    0          
     Persistence Time: 7.5e+003 hr

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