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ChemSpider 2D Image | 3-(1-piperidinylcarbonyl)aniline | C12H16N2O

3-(1-piperidinylcarbonyl)aniline

  • Molecular FormulaC12H16N2O
  • Average mass204.268 Da
  • Monoisotopic mass204.126266 Da
  • ChemSpider ID529435

More details:

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

(3-Aminophenyl)(1-piperidinyl)methanon [German] [ACD/IUPAC Name]
(3-Aminophenyl)(1-piperidinyl)methanone [ACD/IUPAC Name]
(3-Aminophényl)(1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
(3-aminophenyl)(piperidin-1-yl)methanone
(3-Amino-phenyl)-piperidin-1-yl-methanone
3-(1-piperidinylcarbonyl)aniline
3-(piperidine-1-carbonyl)aniline
77201-13-9 [RN]
Methanone, (3-aminophenyl)(1-piperidyl)-
Methanone, (3-aminophenyl)-1-piperidinyl- [ACD/Index Name]
More...

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

MFCD00503905 [DBID]
BAS 13092416 [DBID]
EU-0011486 [DBID]
ZINC00190579 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 405.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 199.1±24.0 °C
Index of Refraction: 1.600
Molar Refractivity: 60.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.46
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.25
ACD/KOC (pH 5.5): 97.22
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.37
ACD/KOC (pH 7.4): 100.02
Polar Surface Area: 46 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 176.8±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-006  (Modified Grain method)
    Subcooled liquid VP: 6.89E-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):  4149
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8442.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.599E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -9.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6267
   Biowin2 (Non-Linear Model)     :   0.7094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5586  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6501  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2049
   Biowin6 (MITI Non-Linear Model):   0.1142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9914
 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):  0.00919 Pa (6.89E-005 mm Hg)
  Log Koa (Koawin est  ): 10.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000327 
       Octanol/air (Koa) model:  0.0229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0117 
       Mackay model           :  0.0255 
       Octanol/air (Koa) model:  0.646 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.0327 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.734 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  183.7
      Log Koc:  2.264 

 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 = 0.203 (BCF = 1.595)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.151E+008  hours   (8.963E+006 days)
    Half-Life from Model Lake : 2.347E+009  hours   (9.778E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       4.93e-005       3.47         1000       
   Water     38.5            900          1000       
   Soil      61.4            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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