ChemSpider 2D Image | MFCD00222406 | C16H20N4O2

MFCD00222406

  • Molecular FormulaC16H20N4O2
  • Average mass300.356 Da
  • Monoisotopic mass300.158630 Da
  • ChemSpider ID2113574

More details:

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

1-(1-Benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)piperidin [German] [ACD/IUPAC Name]
1-(1-Benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)piperidine [ACD/IUPAC Name]
1-(1-Benzyl-2-méthyl-4-nitro-1H-imidazol-5-yl)pipéridine [French] [ACD/IUPAC Name]
1-(3-Benzyl-2-methyl-5-nitro-3H-imidazol-4-yl)-piperidine
MFCD00222406
Piperidine, 1-[2-methyl-4-nitro-1-(phenylmethyl)-1H-imidazol-5-yl]- [ACD/Index Name]
1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)piperidine
1-{1-benzyl-4-nitro-2-methyl-1H-imidazol-5-yl}piperidine
2-Methyl-4-nitro-1-benzyl-5-piperidylimidazole
304871-02-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/32611043 [DBID]
BAS 00380614 [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: 492.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 251.7±25.9 °C
    Index of Refraction: 1.642
    Molar Refractivity: 85.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 68.22
    ACD/KOC (pH 5.5): 574.45
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 145.28
    ACD/KOC (pH 7.4): 1223.26
    Polar Surface Area: 67 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 52.5±7.0 dyne/cm
    Molar Volume: 235.4±7.0 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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-017  (Modified Grain method)
    Subcooled liquid VP: 2.26E-014 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):  228.4
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.656E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -17.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5816
   Biowin2 (Non-Linear Model)     :   0.2465
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2255  (months      )
   Biowin4 (Primary Survey Model) :   3.0613  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1530
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9146
 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):  3.01E-012 Pa (2.26E-014 mm Hg)
  Log Koa (Koawin est  ): 19.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E+005 
       Octanol/air (Koa) model:  4.91E+006 
   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 =  67.5223 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.901 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    :  2.012E+004
      Log Koc:  4.304 

 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 = 0.853 (BCF = 7.127)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.941E+015  hours   (3.309E+014 days)
    Half-Life from Model Lake : 8.662E+016  hours   (3.609E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       6.82e-005       3.8          1000       
   Water     22.7            1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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