ChemSpider 2D Image | 2-Chloro-3-methoxypyrazine | C5H5ClN2O

2-Chloro-3-methoxypyrazine

  • Molecular FormulaC5H5ClN2O
  • Average mass144.559 Da
  • Monoisotopic mass144.009033 Da
  • ChemSpider ID9979556

More details:






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

2-Chlor-3-methoxypyrazin [German] [ACD/IUPAC Name]
2-Chloro-3-methoxypyrazine [ACD/IUPAC Name]
2-Chloro-3-méthoxypyrazine [French] [ACD/IUPAC Name]
3-chloro-2-pyrazinyl methyl ether
40155-28-0 [RN]
MFCD02684324 [MDL number]
Pyrazine, 2-chloro-3-methoxy- [ACD/Index Name]
(2S,3R,4R,5S,6R)-2-(3-(4-ethoxybenzyl)-4-chlorophenyl)-tetrahydro-6-(methylthio)-2H-pyran-3,4,5-triol;LX4211
[40155-28-0] [RN]
132834-59-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 180.3±35.0 °C at 760 mmHg
    Vapour Pressure: 1.2±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.9±3.0 kJ/mol
    Flash Point: 62.8±25.9 °C
    Index of Refraction: 1.520
    Molar Refractivity: 34.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.62
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 10.30
    ACD/KOC (pH 5.5): 184.71
    ACD/LogD (pH 7.4): 1.63
    ACD/BCF (pH 7.4): 10.30
    ACD/KOC (pH 7.4): 184.71
    Polar Surface Area: 35 Å2
    Polarizability: 13.5±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 111.8±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) =  1.56
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  202.54  (Adapted Stein & Brown method)
        Melting Pt (deg C):  30.23  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.262  (Modified Grain method)
        Subcooled liquid VP: 0.291 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):  3719
           log Kow used: 1.56 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  26791 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.36E-005  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.340E-005 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.56  (KowWin est)
      Log Kaw used:  -2.522  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  4.082
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6282
       Biowin2 (Non-Linear Model)     :   0.7665
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6150  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5510  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5003
       Biowin6 (MITI Non-Linear Model):   0.4294
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3414
     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):  38.8 Pa (0.291 mm Hg)
      Log Koa (Koawin est  ): 4.082
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.73E-008 
           Octanol/air (Koa) model:  2.96E-009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  2.79E-006 
           Mackay model           :  6.19E-006 
           Octanol/air (Koa) model:  2.37E-007 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   1.5702 E-12 cm3/molecule-sec
          Half-Life =     6.812 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    81.742 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 4.49E-006 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  21.11
          Log Koc:  1.324 
    
     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 = 0.502 (BCF = 3.177)
           log Kow used: 1.56 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.36E-005 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      10.79  hours
        Half-Life from Model Lake :      218.5  hours   (9.106 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.65  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.84  percent
        Total to Air:                3.72  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       8.09            163          1000       
       Water     38.9            900          1000       
       Soil      52.9            1.8e+003     1000       
       Sediment  0.102           8.1e+003     0          
         Persistence Time: 489 hr
    
    
    
    
                        

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