ChemSpider 2D Image | 2-Methyl-5-methoxythiazole | C5H7NOS

2-Methyl-5-methoxythiazole

  • Molecular FormulaC5H7NOS
  • Average mass129.180 Da
  • Monoisotopic mass129.024841 Da
  • ChemSpider ID55827

More details:






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

2-Methyl-5-methoxythiazole
38205-64-0 [RN]
5-Methoxy-2-methyl-1,3-thiazol [German] [ACD/IUPAC Name]
5-Methoxy-2-methyl-1,3-thiazole [ACD/IUPAC Name]
5-Méthoxy-2-méthyl-1,3-thiazole [French] [ACD/IUPAC Name]
5-Methoxy-2-methylthiazole
T5N CSJ B1 DO1 [WLN]
Thiazole, 5-methoxy-2-methyl- [ACD/Index Name]
2-Methyl-5-Methoxythiazole (en)
5-Methoxy-2-methyl-Thiazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

154Z60090O [DBID]
BRN 1209888 [DBID]
FEMA 3192 [DBID]
FEMA No. 3192 [DBID]
UNII:154Z60090O [DBID]
UNII-154Z60090O [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 182.8±13.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.2±3.0 kJ/mol
Flash Point: 64.4±19.8 °C
Index of Refraction: 1.521
Molar Refractivity: 34.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.61
ACD/KOC (pH 5.5): 103.68
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 4.65
ACD/KOC (pH 7.4): 104.63
Polar Surface Area: 50 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 112.4±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.57  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3822
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5652.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.535E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -4.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8726
   Biowin2 (Non-Linear Model)     :   0.9820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7807  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6700  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5732
   Biowin6 (MITI Non-Linear Model):   0.6378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4673
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  69.3 Pa (0.52 mm Hg)
  Log Koa (Koawin est  ): 6.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.33E-008 
       Octanol/air (Koa) model:  1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.56E-006 
       Mackay model           :  3.46E-006 
       Octanol/air (Koa) model:  8.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8929 E-12 cm3/molecule-sec
      Half-Life =     0.538 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.452 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.51E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  103.4
      Log Koc:  2.015 

 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 = 0.548 (BCF = 3.534)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2663  hours   (111 days)
    Half-Life from Model Lake : 2.915E+004  hours   (1214 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.09            12.9         1000       
   Water     34.8            360          1000       
   Soil      64.1            720          1000       
   Sediment  0.0886          3.24e+003    0          
     Persistence Time: 429 hr




                    

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