ChemSpider 2D Image | Ampyzine | C6H9N3

Ampyzine

  • Molecular FormulaC6H9N3
  • Average mass123.156 Da
  • Monoisotopic mass123.079643 Da
  • ChemSpider ID21955

More details:






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

1899
2-Pyrazinamine, N,N-dimethyl- [ACD/Index Name]
5214-29-9 [RN]
ampizina [Spanish] [INN]
ampyzine [French] [INN]
Ampyzine [INN]
ampyzinum [Latin] [INN]
N,N-Dimethyl-2-pyrazinamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-2-pyrazinamine [ACD/IUPAC Name]
N,N-Diméthyl-2-pyrazinamine [French] [ACD/IUPAC Name]
More...

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

630GTK993N [DBID]
UNII-630GTK993N [DBID]
UNII:630GTK993N [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 194.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.0±3.0 kJ/mol
Flash Point: 71.2±21.8 °C
Index of Refraction: 1.559
Molar Refractivity: 36.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.69
ACD/KOC (pH 5.5): 88.53
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.72
ACD/KOC (pH 7.4): 89.09
Polar Surface Area: 29 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 113.9±3.0 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) =  0.97
    Log Kow (Exper. database match) =  0.93
       Exper. Ref:  Yamagami,C et al. (1990a)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.625  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.569e+004
       log Kow used: 0.93 (expkow database)
       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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.455E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (exp database)
  Log Kaw used:  -5.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4837
   Biowin2 (Non-Linear Model)     :   0.2763
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6722  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2864
   Biowin6 (MITI Non-Linear Model):   0.1869
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6842
 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):  75.9 Pa (0.569 mm Hg)
  Log Koa (Koawin est  ): 6.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E-008 
       Octanol/air (Koa) model:  1.1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.43E-006 
       Mackay model           :  3.16E-006 
       Octanol/air (Koa) model:  8.81E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.1539 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.781 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.3E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.354
      Log Koc:  0.922 

 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: 0.93 (expkow database)

 Volatilization from Water:
    Henry LC:  4.64E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.4E+004  hours   (583.5 days)
    Half-Life from Model Lake : 1.529E+005  hours   (6370 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.259           5.56         1000       
   Water     46.3            900          1000       
   Soil      53.3            1.8e+003     1000       
   Sediment  0.0965          8.1e+003     0          
     Persistence Time: 728 hr




                    

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