ChemSpider 2D Image | (4-PHENYL-1,2,3-THIADIAZOL-5-YL)METHANOL | C9H8N2OS

(4-PHENYL-1,2,3-THIADIAZOL-5-YL)METHANOL

  • Molecular FormulaC9H8N2OS
  • Average mass192.238 Da
  • Monoisotopic mass192.035736 Da
  • ChemSpider ID2056838

More details:

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

(4-Phenyl-1,2,3-thiadiazol-5-yl)methanol [German] [ACD/IUPAC Name]
(4-PHENYL-1,2,3-THIADIAZOL-5-YL)METHANOL [ACD/IUPAC Name]
(4-Phényl-1,2,3-thiadiazol-5-yl)méthanol [French] [ACD/IUPAC Name]
1,2,3-Thiadiazole-5-methanol, 4-phenyl- [ACD/Index Name]
423768-62-1 [RN]
(4-phenyl-1,2,3-thiadiazol-5-yl)methan-1-ol
(4-phenylthiadiazol-5-yl)methanol
(Z)-hex-4-enal
[423768-62-1] [RN]
Hex-4-enal

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

MFCD03086137 [DBID]
SDCCGMLS-0066031.P001 [DBID]
ZINC00158952 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 392.0±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 190.9±28.4 °C
    Index of Refraction: 1.637
    Molar Refractivity: 51.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.36
    ACD/LogD (pH 5.5): 1.37
    ACD/BCF (pH 5.5): 6.48
    ACD/KOC (pH 5.5): 132.57
    ACD/LogD (pH 7.4): 1.37
    ACD/BCF (pH 7.4): 6.48
    ACD/KOC (pH 7.4): 132.57
    Polar Surface Area: 74 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 62.2±3.0 dyne/cm
    Molar Volume: 144.5±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-008  (Modified Grain method)
    Subcooled liquid VP: 5.92E-007 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):  6455
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.548E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -8.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9428
   Biowin2 (Non-Linear Model)     :   0.9607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9563  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7047  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2868
   Biowin6 (MITI Non-Linear Model):   0.1760
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7025
 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):  7.89E-005 Pa (5.92E-007 mm Hg)
  Log Koa (Koawin est  ): 9.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.038 
       Octanol/air (Koa) model:  0.00116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.579 
       Mackay model           :  0.753 
       Octanol/air (Koa) model:  0.0852 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4963 E-12 cm3/molecule-sec
      Half-Life =     1.427 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.122 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.666 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.49
      Log Koc:  1.550 

 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 = -0.565 (BCF = 0.2722)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.503E+007  hours   (6.264E+005 days)
    Half-Life from Model Lake :  1.64E+008  hours   (6.833E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00314         34.2         1000       
   Water     34.4            360          1000       
   Soil      65.5            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 610 hr

    Click to predict properties on the Chemicalize site


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