ChemSpider 2D Image | MFCD22577760 | C14H21N3O2

MFCD22577760

  • Molecular FormulaC14H21N3O2
  • Average mass263.335 Da
  • Monoisotopic mass263.163391 Da
  • ChemSpider ID9703847

More details:

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

4-Amino-3-methoxy-N-(1-methyl-4-piperidinyl)benzamid [German] [ACD/IUPAC Name]
4-Amino-3-methoxy-N-(1-methyl-4-piperidinyl)benzamide [ACD/IUPAC Name]
4-Amino-3-méthoxy-N-(1-méthyl-4-pipéridinyl)benzamide [French] [ACD/IUPAC Name]
4-amino-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
876126-60-2 [RN]
Benzamide, 4-amino-3-methoxy-N-(1-methyl-4-piperidinyl)- [ACD/Index Name]
MFCD22577760
4-Amino-3-methoxy-N-(1-methyl-4-piperidyl)benzamide
atoms 19 bonds 20

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

Density: 1.2±0.1 g/cm3
Boiling Point: 426.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 211.8±28.7 °C
Index of Refraction: 1.583
Molar Refractivity: 74.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.03
ACD/LogD (pH 5.5): -1.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.58
Polar Surface Area: 68 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 223.5±5.0 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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-008  (Modified Grain method)
    Subcooled liquid VP: 5.23E-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):  3662
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.119e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.557E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -14.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5252
   Biowin2 (Non-Linear Model)     :   0.5197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1151  (months      )
   Biowin4 (Primary Survey Model) :   3.3540  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1249
   Biowin6 (MITI Non-Linear Model):   0.0237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7925
 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):  6.97E-005 Pa (5.23E-007 mm Hg)
  Log Koa (Koawin est  ): 15.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.043 
       Octanol/air (Koa) model:  836 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.608 
       Mackay model           :  0.775 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.7050 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.659 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.692 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  220.5
      Log Koc:  2.343 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.827E+013  hours   (7.613E+011 days)
    Half-Life from Model Lake : 1.993E+014  hours   (8.305E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.77e-009       1.32         1000       
   Water     44.8            1.44e+003    1000       
   Soil      55.1            2.88e+003    1000       
   Sediment  0.0933          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

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