ChemSpider 2D Image | N-[1-(Adamantan-1-yl)ethyl]-4-(4-methyl-1-piperazinyl)-3-nitrobenzamide | C24H34N4O3

N-[1-(Adamantan-1-yl)ethyl]-4-(4-methyl-1-piperazinyl)-3-nitrobenzamide

  • Molecular FormulaC24H34N4O3
  • Average mass426.552 Da
  • Monoisotopic mass426.263092 Da
  • ChemSpider ID2977079

More details:

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

Benzamide, 4-(4-methyl-1-piperazinyl)-3-nitro-N-(1-tricyclo[3.3.1.13,7]dec-1-ylethyl)- [ACD/Index Name]
N-[1-(Adamantan-1-yl)ethyl]-4-(4-methyl-1-piperazinyl)-3-nitrobenzamid [German] [ACD/IUPAC Name]
N-[1-(Adamantan-1-yl)ethyl]-4-(4-methyl-1-piperazinyl)-3-nitrobenzamide [ACD/IUPAC Name]
N-[1-(Adamantan-1-yl)éthyl]-4-(4-méthyl-1-pipérazinyl)-3-nitrobenzamide [French] [ACD/IUPAC Name]
N-[1-(Adamantan-1-yl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
4-(4-methylpiperazin-1-yl)-3-nitro-N-[1-(tricyclo[3.3.1.13,7]dec-1-yl)ethyl]benzamide
524034-46-6 [RN]
N-(1-Adamantan-1-yl-ethyl)-4-(4-methyl-piperazin-1-yl)-3-nitro-benzamide
N-[1-(1-adamantyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 583.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 306.5±30.1 °C
    Index of Refraction: 1.600
    Molar Refractivity: 119.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.32
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 13.86
    ACD/KOC (pH 5.5): 75.33
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 420.27
    ACD/KOC (pH 7.4): 2284.20
    Polar Surface Area: 81 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 349.7±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-012  (Modified Grain method)
    Subcooled liquid VP: 3.62E-010 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):  0.07342
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.658 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.078E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -12.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1449
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3110  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5999  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5105
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.1229
 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):  4.83E-008 Pa (3.62E-010 mm Hg)
  Log Koa (Koawin est  ): 17.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62.2 
       Octanol/air (Koa) model:  9.2E+004 
   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 = 161.4572 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.795 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.422E+005
      Log Koc:  5.153 

 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 = 2.965 (BCF = 922.5)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.225E+011  hours   (1.344E+010 days)
    Half-Life from Model Lake : 3.518E+012  hours   (1.466E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       2.32e-005       1.59         1000       
   Water     3.27            4.32e+003    1000       
   Soil      87.5            8.64e+003    1000       
   Sediment  9.21            3.89e+004    0          
     Persistence Time: 8.95e+003 hr

    Click to predict properties on the Chemicalize site


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