ChemSpider 2D Image | MFCD00087241 | C12H15N3O4

MFCD00087241

  • Molecular FormulaC12H15N3O4
  • Average mass265.265 Da
  • Monoisotopic mass265.106262 Da
  • ChemSpider ID258156

More details:






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

1-(2,4-Dinitrophenyl)-4-methylpiperidin [German] [ACD/IUPAC Name]
1-(2,4-Dinitrophenyl)-4-methylpiperidine [ACD/IUPAC Name]
1-(2,4-Dinitro-phenyl)-4-methyl-piperidine
1-(2,4-Dinitrophényl)-4-méthylpipéridine [French] [ACD/IUPAC Name]
60212-38-6 [RN]
MFCD00087241
Piperidine, 1-(2,4-dinitrophenyl)-4-methyl- [ACD/Index Name]
60662-08-0 [RN]

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

BAS 00853671 [DBID]
Maybridge1_006907 [DBID]
NSC158377 [DBID]
ZINC04361359 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 420.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 208.2±25.9 °C
Index of Refraction: 1.585
Molar Refractivity: 68.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 376.62
ACD/KOC (pH 5.5): 2429.06
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 376.62
ACD/KOC (pH 7.4): 2429.07
Polar Surface Area: 95 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 205.4±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-014  (Modified Grain method)
    Subcooled liquid VP: 7.48E-012 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):  513.8
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.413 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.05E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.871E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -16.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1105
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1863  (months      )
   Biowin4 (Primary Survey Model) :   3.0672  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2453
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6970
 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):  9.97E-010 Pa (7.48E-012 mm Hg)
  Log Koa (Koawin est  ): 18.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.01E+003 
       Octanol/air (Koa) model:  2.85E+005 
   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 =  31.2124 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.112 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    :  5551
      Log Koc:  3.744 

 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 = 0.366 (BCF = 2.321)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.892E+015  hours   (7.883E+013 days)
    Half-Life from Model Lake : 2.064E+016  hours   (8.599E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       8.89e-007       8.22         1000       
   Water     37.1            1.44e+003    1000       
   Soil      62.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.43e+003 hr




                    

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