ChemSpider 2D Image | 3-Methoxy-2-pyrazinamine | C5H7N3O

3-Methoxy-2-pyrazinamine

  • Molecular FormulaC5H7N3O
  • Average mass125.129 Da
  • Monoisotopic mass125.058914 Da
  • ChemSpider ID10488235

More details:

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

2-Pyrazinamine, 3-methoxy- [ACD/Index Name]
3-Methoxy-2-pyrazinamin [German] [ACD/IUPAC Name]
3-Methoxy-2-pyrazinamine [ACD/IUPAC Name]
3-Méthoxy-2-pyrazinamine [French] [ACD/IUPAC Name]
3-Methoxypyrazin-2-amine
4774-10-1 [RN]
[4774-10-1] [RN]
10/01/4774
19838-08-5 [RN]
21291-40-7 [RN]
More...

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

01.10.4774 [DBID]
CCRIS 4693 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 241.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 99.6±25.9 °C
Index of Refraction: 1.567
Molar Refractivity: 33.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 2.20
ACD/KOC (pH 5.5): 60.95
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 2.22
ACD/KOC (pH 7.4): 61.54
Polar Surface Area: 61 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 102.2±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0193  (Modified Grain method)
    Subcooled liquid VP: 0.0414 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):  1.783e+004
       log Kow used: 0.86 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.782E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -7.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5861
   Biowin2 (Non-Linear Model)     :   0.8282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7296  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6359  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3943
   Biowin6 (MITI Non-Linear Model):   0.3250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4659
 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):  5.52 Pa (0.0414 mm Hg)
  Log Koa (Koawin est  ): 8.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.43E-007 
       Octanol/air (Koa) model:  7.82E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.96E-005 
       Mackay model           :  4.35E-005 
       Octanol/air (Koa) model:  0.00621 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8133 E-12 cm3/molecule-sec
      Half-Life =     0.905 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.865 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.16E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.527
      Log Koc:  0.547 

 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: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.178E+006  hours   (4.908E+004 days)
    Half-Life from Model Lake : 1.285E+007  hours   (5.354E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00731         21.7         1000       
   Water     42.1            900          1000       
   Soil      57.8            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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