ChemSpider 2D Image | Benzamide, 4-amino-5-chloro-2-methoxy-N-(2,3,4,5-tetrahydro-4-pyridinyl)-, N-oxide | C13H16ClN3O3

Benzamide, 4-amino-5-chloro-2-methoxy-N-(2,3,4,5-tetrahydro-4-pyridinyl)-, N-oxide

  • Molecular FormulaC13H16ClN3O3
  • Average mass297.737 Da
  • Monoisotopic mass297.088013 Da
  • ChemSpider ID163633

More details:






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

(4-Amino-5-chlor-2-methoxyphenyl)[oxido(2,3,4,5-tetrahydro-4-pyridinyl)-λ5-azanyl]methanon [German] [ACD/IUPAC Name]
(4-Amino-5-chloro-2-methoxyphenyl)[oxido(2,3,4,5-tetrahydro-4-pyridinyl)-λ5-azanyl]methanone [ACD/IUPAC Name]
(4-Amino-5-chloro-2-méthoxyphényl)[oxydo(2,3,4,5-tétrahydro-4-pyridinyl)-λ5-azanyl]méthanone [French] [ACD/IUPAC Name]
Benzamide, 4-amino-5-chloro-2-methoxy-N-(2,3,4,5-tetrahydro-4-pyridinyl)-, N-oxide
Methanone, (4-amino-5-chloro-2-methoxyphenyl)[oxido(2,3,4,5-tetrahydro-4-pyridinyl)amino]- [ACD/Index Name]
76773-83-6 [RN]
N-(4'-(δ-1'-Piperidyl-N-oxide))-4-amino-5-chloro-2-methoxybenzamide
N-(4-amino-5-chloro-2-methoxybenzoyl)-2,3,4,5-tetrahydropyridin-4-amine oxide
Npnoacm

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.633
Molar Refractivity: 73.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 82 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 206.7±7.0 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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-011  (Modified Grain method)
    Subcooled liquid VP: 1.12E-009 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):  142.5
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1048.6 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 :   1.03E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.289E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -15.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3215
   Biowin2 (Non-Linear Model)     :   0.0525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1415  (months      )
   Biowin4 (Primary Survey Model) :   3.2216  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0290
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2176
 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):  1.49E-007 Pa (1.12E-009 mm Hg)
  Log Koa (Koawin est  ): 17.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.1 
       Octanol/air (Koa) model:  1.11E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.2243 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  895.8
      Log Koc:  2.952 

 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 = 1.057 (BCF = 11.39)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.808E+013  hours   (4.087E+012 days)
    Half-Life from Model Lake :  1.07E+015  hours   (4.458E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       6.85e-008       1.1          1000       
   Water     17.8            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 2.17e+003 hr




                    

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