ChemSpider 2D Image | 2-[4-(2-{[(6-Amino-2-methyl-3-pyridinyl)methyl]amino}-2-oxoethyl)-5-methyl-3-oxo-3,4-dihydro-2-pyrazinyl]-N-(2-methoxybenzyl)hydrazinecarboxamide | C23H28N8O4

2-[4-(2-{[(6-Amino-2-methyl-3-pyridinyl)methyl]amino}-2-oxoethyl)-5-methyl-3-oxo-3,4-dihydro-2-pyrazinyl]-N-(2-methoxybenzyl)hydrazinecarboxamide

  • Molecular FormulaC23H28N8O4
  • Average mass480.520 Da
  • Monoisotopic mass480.223358 Da
  • ChemSpider ID8316169

More details:

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

1(2H)-Pyrazineacetamide, N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[2-[[[(2-methoxyphenyl)methyl]amino]carbonyl]hydrazinyl]-6-methyl-2-oxo- [ACD/Index Name]
2-[4-(2-{[(6-Amino-2-methyl-3-pyridinyl)methyl]amino}-2-oxoethyl)-5-methyl-3-oxo-3,4-dihydro-2-pyrazinyl]-N-(2-methoxybenzyl)hydrazincarboxamid [German] [ACD/IUPAC Name]
2-[4-(2-{[(6-Amino-2-methyl-3-pyridinyl)methyl]amino}-2-oxoethyl)-5-methyl-3-oxo-3,4-dihydro-2-pyrazinyl]-N-(2-methoxybenzyl)hydrazinecarboxamide [ACD/IUPAC Name]
2-[4-(2-{[(6-Amino-2-méthyl-3-pyridinyl)méthyl]amino}-2-oxoéthyl)-5-méthyl-3-oxo-3,4-dihydro-2-pyrazinyl]-N-(2-méthoxybenzyl)hydrazinecarboxamide [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: 1.659
Molar Refractivity: 128.5±0.5 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 0.14
ACD/LogD (pH 5.5): -0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.73
ACD/LogD (pH 7.4): 0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.32
Polar Surface Area: 163 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 55.6±7.0 dyne/cm
Molar Volume: 348.4±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) =  -0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  784.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  345.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-019  (Modified Grain method)
    Subcooled liquid VP: 8.79E-016 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):  49.52
       log Kow used: -0.03 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.503E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.03  (KowWin est)
  Log Kaw used:  -30.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7373
   Biowin2 (Non-Linear Model)     :   0.7002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5468  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4468  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7973
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9241
 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):  1.17E-013 Pa (8.79E-016 mm Hg)
  Log Koa (Koawin est  ): 30.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E+007 
       Octanol/air (Koa) model:  3.18E+017 
   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 = 219.5832 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  9.095E+004
      Log Koc:  4.959 

 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: -0.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.292E+028  hours   (3.038E+027 days)
    Half-Life from Model Lake : 7.955E+029  hours   (3.315E+028 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       4.9e-016        1.12         1000       
   Water     53.2            4.32e+003    1000       
   Soil      46.7            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.53e+003 hr

Click to predict properties on the Chemicalize site


Advertisement