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Search term: MF = 'C_{13}H_{18}N_{2}O'
ChemSpider 2D Image | 2-(4-methylpiperidine-1-carbonyl)aniline | C13H18N2O

2-(4-methylpiperidine-1-carbonyl)aniline

  • Molecular FormulaC13H18N2O
  • Average mass218.295 Da
  • Monoisotopic mass218.141907 Da
  • ChemSpider ID819979

More details:

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

(2-Aminophenyl)(4-methyl-1-piperidinyl)methanon [German] [ACD/IUPAC Name]
(2-Aminophenyl)(4-methyl-1-piperidinyl)methanone [ACD/IUPAC Name]
(2-Aminophényl)(4-méthyl-1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
(2-Amino-phenyl)-(4-methyl-piperidin-1-yl)-methanone
2-(4-methylpiperidine-1-carbonyl)aniline
2-[(4-methylpiperidin-1-yl)carbonyl]aniline
401589-03-5 [RN]
Methanone, (2-aminophenyl)(4-methyl-1-piperidinyl)- [ACD/Index Name]
(2-aminophenyl)(4-methylpiperidin-1-yl)methanone
(2-aminophenyl)-(4-methylpiperidin-1-yl)methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42490190 [DBID]
BAS 07529149 [DBID]
MFCD03015417 [DBID]
ZINC00539602 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 390.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 190.1±23.2 °C
    Index of Refraction: 1.577
    Molar Refractivity: 65.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.69
    ACD/LogD (pH 5.5): 1.83
    ACD/BCF (pH 5.5): 14.45
    ACD/KOC (pH 5.5): 235.48
    ACD/LogD (pH 7.4): 1.83
    ACD/BCF (pH 7.4): 14.46
    ACD/KOC (pH 7.4): 235.51
    Polar Surface Area: 46 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 196.8±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-006  (Modified Grain method)
    Subcooled liquid VP: 4.37E-005 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):  456.1
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2731.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.481E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -9.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6200
   Biowin2 (Non-Linear Model)     :   0.6667
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5276  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6298  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1563
   Biowin6 (MITI Non-Linear Model):   0.0573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9115
 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):  0.00583 Pa (4.37E-005 mm Hg)
  Log Koa (Koawin est  ): 11.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000515 
       Octanol/air (Koa) model:  0.188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0183 
       Mackay model           :  0.0396 
       Octanol/air (Koa) model:  0.938 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.4783 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  303.7
      Log Koc:  2.482 

 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 = 1.001 (BCF = 10.03)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.673E+008  hours   (6.972E+006 days)
    Half-Life from Model Lake : 1.825E+009  hours   (7.605E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       4.72e-005       2            1000       
   Water     19.6            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.0995          8.1e+003     0          
     Persistence Time: 1.52e+003 hr

    Click to predict properties on the Chemicalize site


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