ChemSpider 2D Image | 2-(Benzyloxy)-6-chloropyrazine | C11H9ClN2O

2-(Benzyloxy)-6-chloropyrazine

  • Molecular FormulaC11H9ClN2O
  • Average mass220.655 Da
  • Monoisotopic mass220.040344 Da
  • ChemSpider ID9920869

More details:

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

2-(Benzyloxy)-6-chloropyrazine [ACD/IUPAC Name]
2-(Benzyloxy)-6-chloropyrazine [French] [ACD/IUPAC Name]
2-(Benzyloxy)-6-chlorpyrazin [German] [ACD/IUPAC Name]
2-chloro-6-(phenylmethoxy)pyrazine
4774-18-9 [RN]
MFCD08691288 [MDL number]
Pyrazine, 2-chloro-6-(phenylmethoxy)- [ACD/Index Name]
[4774-18-9] [RN]
2-(benzyloxy)-6-chloropyraine
2-benzyloxy-6-chloro-pyrazine
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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: 321.4±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.1±3.0 kJ/mol
    Flash Point: 148.2±26.5 °C
    Index of Refraction: 1.593
    Molar Refractivity: 58.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 238.30
    ACD/KOC (pH 5.5): 1750.44
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 238.30
    ACD/KOC (pH 7.4): 1750.44
    Polar Surface Area: 35 Å2
    Polarizability: 23.2±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 172.5±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.48E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000592 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):  55.17
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  150.19 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.989E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -3.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7201
   Biowin2 (Non-Linear Model)     :   0.8707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4688  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2589
   Biowin6 (MITI Non-Linear Model):   0.1166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1547
 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):  0.0789 Pa (0.000592 mm Hg)
  Log Koa (Koawin est  ): 6.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.8E-005 
       Octanol/air (Koa) model:  1.88E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00137 
       Mackay model           :  0.00303 
       Octanol/air (Koa) model:  0.000151 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3269 E-12 cm3/molecule-sec
      Half-Life =     0.868 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.412 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0022 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  831.7
      Log Koc:  2.920 

 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 = 1.817 (BCF = 65.62)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.94E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      147.9  hours   (6.164 days)
    Half-Life from Model Lake :       1738  hours   (72.43 days)

 Removal In Wastewater Treatment:
    Total removal:               9.06  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.60  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.753           20.8         1000       
   Water     18.2            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.769           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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