ChemSpider 2D Image | 6,7-Dimethoxy-2,3-dimethylquinoxaline | C12H14N2O2

6,7-Dimethoxy-2,3-dimethylquinoxaline

  • Molecular FormulaC12H14N2O2
  • Average mass218.252 Da
  • Monoisotopic mass218.105530 Da
  • ChemSpider ID2339785

More details:

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

32388-00-4 [RN]
6,7-Dimethoxy-2,3-dimethylchinoxalin [German] [ACD/IUPAC Name]
6,7-Dimethoxy-2,3-dimethylquinoxaline [ACD/IUPAC Name]
6,7-Dimethoxy-2,3-dimethyl-quinoxaline
6,7-Diméthoxy-2,3-diméthylquinoxaline [French] [ACD/IUPAC Name]
Quinoxaline, 6,7-dimethoxy-2,3-dimethyl- [ACD/Index Name]
(4-phenyl-5-thiadiazolyl)methanol
(4-phenylthiadiazol-5-yl)methanol;(4-Phenyl-1,2,3-thiadiazol-5-yl)methanol
[32388-00-4] [RN]
2,3-DIMETHYL-6,7-DIMETHOXYQUINOXALINE
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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: 1.1±0.1 g/cm3
    Boiling Point: 327.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.7±3.0 kJ/mol
    Flash Point: 119.8±16.8 °C
    Index of Refraction: 1.579
    Molar Refractivity: 63.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 37.42
    ACD/KOC (pH 5.5): 465.18
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.42
    ACD/KOC (pH 7.4): 465.24
    Polar Surface Area: 44 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 190.6±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000246 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):  914.5
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  516.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-009  atm-m3/mole
   Group Method:   8.10E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.757E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -7.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0168
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4509  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5500  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5535
   Biowin6 (MITI Non-Linear Model):   0.4412
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0986
 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):  0.0328 Pa (0.000246 mm Hg)
  Log Koa (Koawin est  ): 9.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E-005 
       Octanol/air (Koa) model:  0.00036 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00329 
       Mackay model           :  0.00726 
       Octanol/air (Koa) model:  0.028 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.9902 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.038 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00528 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  275.8
      Log Koc:  2.441 

 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 = 0.729 (BCF = 5.358)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.149E+005  hours   (2.979E+004 days)
    Half-Life from Model Lake : 7.799E+006  hours   (3.249E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.0117          4.08         1000       
   Water     26.1            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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