ChemSpider 2D Image | (2-Methoxy-1,3-thiazol-5-yl)methanol | C5H7NO2S

(2-Methoxy-1,3-thiazol-5-yl)methanol

  • Molecular FormulaC5H7NO2S
  • Average mass145.180 Da
  • Monoisotopic mass145.019745 Da
  • ChemSpider ID12924458

More details:

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

(2-Methoxy-1,3-thiazol-5-yl)methanol [ACD/IUPAC Name]
(2-Methoxy-1,3-thiazol-5-yl)methanol [German] [ACD/IUPAC Name]
(2-Méthoxy-1,3-thiazol-5-yl)méthanol [French] [ACD/IUPAC Name]
5-Thiazolemethanol, 2-methoxy- [ACD/Index Name]
937676-12-5 [RN]
(2-methoxy-1,3-thiazol-5-yl)methanol|5-thiazolemethanol, 2-methoxy-
(2-Methoxythiazol-5-yl)methanol
(2-Methoxy-thiazol-5-yl)-methanol
[937676-12-5] [RN]
MFCD09693747 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 263.0±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.9±3.0 kJ/mol
    Flash Point: 112.9±25.1 °C
    Index of Refraction: 1.566
    Molar Refractivity: 35.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.02
    ACD/LogD (pH 5.5): 0.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 25.08
    ACD/LogD (pH 7.4): 0.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 25.15
    Polar Surface Area: 71 Å2
    Polarizability: 14.2±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 110.0±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000685  (Modified Grain method)
    Subcooled liquid VP: 0.00164 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):  2.393e+004
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7138e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.468E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -9.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9691
   Biowin2 (Non-Linear Model)     :   0.9868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9802  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8449  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5895
   Biowin6 (MITI Non-Linear Model):   0.6629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9645
 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):  0.219 Pa (0.00164 mm Hg)
  Log Koa (Koawin est  ): 10.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-005 
       Octanol/air (Koa) model:  0.00267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000495 
       Mackay model           :  0.0011 
       Octanol/air (Koa) model:  0.176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2478 E-12 cm3/molecule-sec
      Half-Life =     1.476 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.709 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000796 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.045
      Log Koc:  0.781 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  9.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.71E+007  hours   (3.212E+006 days)
    Half-Life from Model Lake : 8.411E+008  hours   (3.504E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000211        35.4         1000       
   Water     37              360          1000       
   Soil      63              720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 593 hr

    Click to predict properties on the Chemicalize site


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