ChemSpider 2D Image | 4-(3,4-Dimethoxy-phenyl)-2-methyl-thiazole | C12H13NO2S

4-(3,4-Dimethoxy-phenyl)-2-methyl-thiazole

  • Molecular FormulaC12H13NO2S
  • Average mass235.302 Da
  • Monoisotopic mass235.066696 Da
  • ChemSpider ID294495

More details:

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

4-(3,4-Dimethoxyphenyl)-2-methyl-1,3-thiazol [German] [ACD/IUPAC Name]
4-(3,4-Dimethoxyphenyl)-2-methyl-1,3-thiazole [ACD/IUPAC Name]
4-(3,4-Diméthoxyphényl)-2-méthyl-1,3-thiazole [French] [ACD/IUPAC Name]
4-(3,4-Dimethoxy-phenyl)-2-methyl-thiazole
Thiazole, 4-(3,4-dimethoxyphenyl)-2-methyl- [ACD/Index Name]
1,2-dimethoxy-4-(2-methyl(1,3-thiazol-4-yl))benzene
256950-42-2 [RN]
4-(3,4-Dimethoxyphenyl)-2-methylthiazole
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL490268/
MFCD03965860 [MDL number]

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

Enamine_004953 [DBID]
MLS000564167 [DBID]
NSC329207 [DBID]
SMR000151672 [DBID]
ZINC01574584 [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: 349.6±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.1±3.0 kJ/mol
    Flash Point: 165.3±25.1 °C
    Index of Refraction: 1.563
    Molar Refractivity: 65.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 48.18
    ACD/KOC (pH 5.5): 557.16
    ACD/LogD (pH 7.4): 2.52
    ACD/BCF (pH 7.4): 48.26
    ACD/KOC (pH 7.4): 558.16
    Polar Surface Area: 60 Å2
    Polarizability: 26.0±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 201.7±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.09E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000102 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):  86.28
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.279 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.262E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -7.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9540
   Biowin2 (Non-Linear Model)     :   0.9913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4881  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5940  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4777
   Biowin6 (MITI Non-Linear Model):   0.3110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2795
 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):  0.0136 Pa (0.000102 mm Hg)
  Log Koa (Koawin est  ): 10.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000221 
       Octanol/air (Koa) model:  0.0047 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0079 
       Mackay model           :  0.0173 
       Octanol/air (Koa) model:  0.273 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.0913 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.460 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2839
      Log Koc:  3.453 

 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 = 1.571 (BCF = 37.24)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.878E+005  hours   (3.283E+004 days)
    Half-Life from Model Lake : 8.594E+006  hours   (3.581E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.00859         6.92         1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.27            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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