ChemSpider 2D Image | [4-(3-{[1-(Adamantan-1-yl)ethyl]amino}-4-nitrophenyl)-1-piperazinyl](2-furyl)methanone | C27H34N4O4

[4-(3-{[1-(Adamantan-1-yl)ethyl]amino}-4-nitrophenyl)-1-piperazinyl](2-furyl)methanone

  • Molecular FormulaC27H34N4O4
  • Average mass478.583 Da
  • Monoisotopic mass478.257996 Da
  • ChemSpider ID2187563

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

[4-(3-{[1-(Adamantan-1-yl)ethyl]amino}-4-nitrophenyl)-1-piperazinyl](2-furyl)methanon [German] [ACD/IUPAC Name]
[4-(3-{[1-(Adamantan-1-yl)ethyl]amino}-4-nitrophenyl)-1-piperazinyl](2-furyl)methanone [ACD/IUPAC Name]
[4-(3-{[1-(Adamantan-1-yl)éthyl]amino}-4-nitrophényl)-1-pipérazinyl](2-furyl)méthanone [French] [ACD/IUPAC Name]
[4-(3-{[1-(Adamantan-1-yl)ethyl]amino}-4-nitrophenyl)piperazin-1-yl](2-furyl)methanone
Methanone, 2-furanyl[4-[4-nitro-3-[(1-tricyclo[3.3.1.13,7]dec-1-ylethyl)amino]phenyl]-1-piperazinyl]- [ACD/Index Name]
[4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(furan-2-yl)methanone
{4-[3-(1-Adamantan-1-yl-ethylamino)-4-nitro-phenyl]-piperazin-1-yl}-furan-2-yl-methanone
4-{3-[(adamantanylethyl)amino]-4-nitrophenyl}piperazinyl 2-furyl ketone
431986-15-1 [RN]
furan-2-yl[4-(4-nitro-3-{[1-(tricyclo[3.3.1.13,7]dec-1-yl)ethyl]amino}phenyl)piperazin-1-yl]methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2963/0124819 [DBID]
EU-0077802 [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: 681.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.0±3.0 kJ/mol
    Flash Point: 365.8±31.5 °C
    Index of Refraction: 1.640
    Molar Refractivity: 132.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.66
    ACD/LogD (pH 5.5): 5.76
    ACD/BCF (pH 5.5): 14158.87
    ACD/KOC (pH 5.5): 32573.73
    ACD/LogD (pH 7.4): 5.76
    ACD/BCF (pH 7.4): 14161.89
    ACD/KOC (pH 7.4): 32580.67
    Polar Surface Area: 95 Å2
    Polarizability: 52.6±0.5 10-24cm3
    Surface Tension: 59.9±3.0 dyne/cm
    Molar Volume: 368.6±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  751.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.92E-022  (Modified Grain method)
    Subcooled liquid VP: 1.97E-018 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):  4.003
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11738 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.091E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -24.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1064
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4832  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8114  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5386
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7562
 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):  2.63E-016 Pa (1.97E-018 mm Hg)
  Log Koa (Koawin est  ): 27.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+010 
       Octanol/air (Koa) model:  3.11E+014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.4559 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.791 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.025E+007
      Log Koc:  7.011 

 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 = 1.449 (BCF = 28.09)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.077E+023  hours   (4.489E+021 days)
    Half-Life from Model Lake : 1.175E+024  hours   (4.898E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       3.5e-008        0.893        1000       
   Water     8.54            4.32e+003    1000       
   Soil      91.3            8.64e+003    1000       
   Sediment  0.144           3.89e+004    0          
     Persistence Time: 5.8e+003 hr

    Click to predict properties on the Chemicalize site


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