ChemSpider 2D Image | 4-[(E)-(Amino{[(3,5-diamino-6-chloro-2-pyrazinyl)carbonyl]amino}methylene)amino]-2,2,6,6-tetramethyl-1-piperidinolate | C15H24ClN8O2

4-[(E)-(Amino{[(3,5-diamino-6-chloro-2-pyrazinyl)carbonyl]amino}methylene)amino]-2,2,6,6-tetramethyl-1-piperidinolate

  • Molecular FormulaC15H24ClN8O2
  • Average mass383.857 Da
  • Monoisotopic mass383.171631 Da
  • ChemSpider ID111439

  • Charge - Charge

More details:

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

2-Pyrazinecarboxamide, 3,5-diamino-N-[(E)-amino[(1-hydroxy-2,2,6,6-tetramethyl-4-piperidinyl)imino]methyl]-6-chloro-, ion(1-) [ACD/Index Name]
4-[(E)-(Amino{[(3,5-diamino-6-chlor-2-pyrazinyl)carbonyl]amino}methylen)amino]-2,2,6,6-tetramethyl-1-piperidinolat [German] [ACD/IUPAC Name]
4-[(E)-(Amino{[(3,5-diamino-6-chloro-2-pyrazinyl)carbonyl]amino}methylene)amino]-2,2,6,6-tetramethyl-1-piperidinolate [ACD/IUPAC Name]
4-[(E)-(Amino{[(3,5-diamino-6-chloro-2-pyrazinyl)carbonyl]amino}méthylène)amino]-2,2,6,6-tétraméthyl-1-pipéridinolate [French] [ACD/IUPAC Name]
4-(((((3,5-diamino-6-chloropyrazinyl)carbonyl)amino)iminomethyl)amino)-2,2,6,6-tetramethyl-1-piperidinyloxy
4-Dccitp
94696-78-3 [RN]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 8
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 39.55
ACD/KOC (pH 5.5): 449.01
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 37.36
ACD/KOC (pH 7.4): 424.20
Polar Surface Area: 172 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-018  (Modified Grain method)
    Subcooled liquid VP: 2.49E-015 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):  103.4
       log Kow used: 1.83 (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:
       Aliphatic Amines
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.587E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -26.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2433
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3937  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8089  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4267
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8770
 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):  3.32E-013 Pa (2.49E-015 mm Hg)
  Log Koa (Koawin est  ): 28.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E+006 
       Octanol/air (Koa) model:  2.69E+015 
   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 = 285.5115 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.973 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2988
      Log Koc:  3.475 

 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 = 0.711 (BCF = 5.14)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.607E+024  hours   (3.169E+023 days)
    Half-Life from Model Lake : 8.298E+025  hours   (3.458E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       5.85e-013       0.899        1000       
   Water     28.2            4.32e+003    1000       
   Soil      71.7            8.64e+003    1000       
   Sediment  0.0948          3.89e+004    0          
     Persistence Time: 2.6e+003 hr

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