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Search term: MF = 'C_{14}H_{17}N_{3}O_{5}'
ChemSpider 2D Image | (2-Methyl-3,5-dinitrophenyl)(2-methyl-1-piperidinyl)methanone | C14H17N3O5

(2-Methyl-3,5-dinitrophenyl)(2-methyl-1-piperidinyl)methanone

  • Molecular FormulaC14H17N3O5
  • Average mass307.302 Da
  • Monoisotopic mass307.116821 Da
  • ChemSpider ID3507381

More details:

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

(2-Methyl-3,5-dinitrophenyl)(2-methyl-1-piperidinyl)methanon [German] [ACD/IUPAC Name]
(2-Methyl-3,5-dinitrophenyl)(2-methyl-1-piperidinyl)methanone [ACD/IUPAC Name]
(2-Méthyl-3,5-dinitrophényl)(2-méthyl-1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, (2-methyl-3,5-dinitrophenyl)(2-methyl-1-piperidinyl)- [ACD/Index Name]
(2-methyl-3,5-dinitrophenyl)(2-methylpiperidin-1-yl)methanone
(2-methyl-3,5-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone
(2-Methyl-3,5-dinitro-phenyl)-(2-methyl-piperidin-1-yl)-methanone
(2-methyl-3,5-dinitrophenyl)(2-methylpiperidino)methanone
2-methyl-1-(2-methyl-3,5-dinitrobenzoyl)piperidine
2-methyl-3,5-dinitrophenyl 2-methylpiperidyl ketone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 485.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.2±3.0 kJ/mol
    Flash Point: 247.7±28.7 °C
    Index of Refraction: 1.588
    Molar Refractivity: 78.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.15
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 60.93
    ACD/KOC (pH 5.5): 659.46
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 60.93
    ACD/KOC (pH 7.4): 659.46
    Polar Surface Area: 112 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 234.5±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.04E-009  (Modified Grain method)
    Subcooled liquid VP: 4.77E-007 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):  22.88
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.759 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.598E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -10.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2560
   Biowin2 (Non-Linear Model)     :   0.0429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0518  (months      )
   Biowin4 (Primary Survey Model) :   3.3245  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3010
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2427
 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):  6.36E-005 Pa (4.77E-007 mm Hg)
  Log Koa (Koawin est  ): 13.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0472 
       Octanol/air (Koa) model:  11.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.63 
       Mackay model           :  0.791 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.0437 E-12 cm3/molecule-sec
      Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.770 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.71 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2519
      Log Koc:  3.401 

 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 = 1.371 (BCF = 23.5)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.089E+009  hours   (1.704E+008 days)
    Half-Life from Model Lake : 4.461E+010  hours   (1.859E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       4.57e-006       7.54         1000       
   Water     12.7            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  0.159           1.3e+004     0          
     Persistence Time: 2.51e+003 hr

    Click to predict properties on the Chemicalize site


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