ChemSpider 2D Image | 2-[6-(3-Aminophenoxy)-4-chloro-3-(2,2-dimethylhydrazino)-2-oxo-1(2H)-pyridinyl]-N-(4-carbamimidoylbenzyl)acetamide | C23H26ClN7O3

2-[6-(3-Aminophenoxy)-4-chloro-3-(2,2-dimethylhydrazino)-2-oxo-1(2H)-pyridinyl]-N-(4-carbamimidoylbenzyl)acetamide

  • Molecular FormulaC23H26ClN7O3
  • Average mass483.951 Da
  • Monoisotopic mass483.178558 Da
  • ChemSpider ID8045619

More details:

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

1(2H)-Pyridineacetamide, N-[[4-[(Z)-aminoiminomethyl]phenyl]methyl]-6-(3-aminophenoxy)-4-chloro-3-(2,2-dimethylhydrazinyl)-2-oxo- [ACD/Index Name]
2-[6-(3-Aminophenoxy)-4-chlor-3-(2,2-dimethylhydrazino)-2-oxo-1(2H)-pyridinyl]-N-(4-carbamimidoylbenzyl)acetamid [German] [ACD/IUPAC Name]
2-[6-(3-Aminophenoxy)-4-chloro-3-(2,2-dimethylhydrazino)-2-oxo-1(2H)-pyridinyl]-N-(4-carbamimidoylbenzyl)acetamide [ACD/IUPAC Name]
2-[6-(3-Aminophénoxy)-4-chloro-3-(2,2-diméthylhydrazino)-2-oxo-1(2H)-pyridinyl]-N-(4-carbamimidoylbenzyl)acétamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.660
Molar Refractivity: 128.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 0.39
ACD/LogD (pH 5.5): -1.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 150 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 56.6±7.0 dyne/cm
Molar Volume: 346.9±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) =  -0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  745.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-018  (Modified Grain method)
    Subcooled liquid VP: 1.01E-014 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):  210
       log Kow used: -0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Hydrazines
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers
       Benzyl Amines
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.174E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.79  (KowWin est)
  Log Kaw used:  -22.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7242
   Biowin2 (Non-Linear Model)     :   0.5019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6550  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4285  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7423
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3916
 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):  1.35E-012 Pa (1.01E-014 mm Hg)
  Log Koa (Koawin est  ): 21.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+006 
       Octanol/air (Koa) model:  8.93E+008 
   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 = 321.2722 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.971 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.579150 E-17 cm3/molecule-sec
      Half-Life =     1.979 Days (at 7E11 mol/cm3)
      Half-Life =     47.490 Hrs
   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    :  1.95E+005
      Log Koc:  5.290 

 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: -0.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.182E+021  hours   (4.924E+019 days)
    Half-Life from Model Lake : 1.289E+022  hours   (5.371E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.35e-009       0.786        1000       
   Water     53.8            4.32e+003    1000       
   Soil      46.1            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

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