ChemSpider 2D Image | (3,5-dimethylisoxazol-4-yl)methanethiol | C6H9NOS

(3,5-dimethylisoxazol-4-yl)methanethiol

  • Molecular FormulaC6H9NOS
  • Average mass143.207 Da
  • Monoisotopic mass143.040482 Da
  • ChemSpider ID1869806

More details:

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

(3,5-Dimethyl-1,2-oxazol-4-yl)methanethiol [ACD/IUPAC Name]
(3,5-Diméthyl-1,2-oxazol-4-yl)méthanethiol [French] [ACD/IUPAC Name]
(3,5-Dimethyl-1,2-oxazol-4-yl)methanthiol [German] [ACD/IUPAC Name]
(3,5-dimethylisoxazol-4-yl)methanethiol
146796-45-4 [RN]
4-Isoxazolemethanethiol, 3,5-dimethyl- [ACD/Index Name]
MFCD06357361 [MDL number]
(dimethyl-1,2-oxazol-4-yl)methanethiol

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

ZINC03887936 [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: 256.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.4±3.0 kJ/mol
    Flash Point: 108.6±25.9 °C
    Index of Refraction: 1.521
    Molar Refractivity: 39.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.52
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 14.13
    ACD/KOC (pH 5.5): 231.56
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 13.15
    ACD/KOC (pH 7.4): 215.61
    Polar Surface Area: 65 Å2
    Polarizability: 15.5±0.5 10-24cm3
    Surface Tension: 38.3±3.0 dyne/cm
    Molar Volume: 128.4±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.139  (Modified Grain method)
    Subcooled liquid VP: 0.161 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):  2355
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1293.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.112E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -3.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7887
   Biowin2 (Non-Linear Model)     :   0.8937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7330  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5041  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3133
   Biowin6 (MITI Non-Linear Model):   0.2463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0852
 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):  21.5 Pa (0.161 mm Hg)
  Log Koa (Koawin est  ): 5.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-007 
       Octanol/air (Koa) model:  1.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.05E-006 
       Mackay model           :  1.12E-005 
       Octanol/air (Koa) model:  1.12E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.1572 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.11E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  767.4
      Log Koc:  2.885 

 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 = 0.686 (BCF = 4.855)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      260.7  hours   (10.86 days)
    Half-Life from Model Lake :       2944  hours   (122.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.354           5.22         1000       
   Water     35.4            900          1000       
   Soil      64.2            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 725 hr

    Click to predict properties on the Chemicalize site


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