ChemSpider 2D Image | 5-Methyl-4-phenyl-1,2,3-thiadiazole | C9H8N2S

5-Methyl-4-phenyl-1,2,3-thiadiazole

  • Molecular FormulaC9H8N2S
  • Average mass176.238 Da
  • Monoisotopic mass176.040817 Da
  • ChemSpider ID299613

More details:

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

1,2,3-Thiadiazole, 5-methyl-4-phenyl- [ACD/Index Name]
5-Methyl-4-phenyl-1,2,3-thiadiazol [German] [ACD/IUPAC Name]
5-Methyl-4-phenyl-1,2,3-thiadiazole [ACD/IUPAC Name]
5-Méthyl-4-phényl-1,2,3-thiadiazole [French] [ACD/IUPAC Name]
64273-28-5 [RN]
MFCD00100201 [MDL number]
[64273-28-5] [RN]
1,2,3-Thiadiazole,5-methyl-4-phenyl-
4-PHENYL-5-METHYL-1,2,3-THIADIAZOLE
5-?METHYL-?4-?PHENYL-?1,?2,?3-?THIADIAZOLE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC358739 [DBID]
ZINC00162153 [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: 280.8±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 49.9±3.0 kJ/mol
Flash Point: 120.9±18.5 °C
Index of Refraction: 1.600
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.98
ACD/KOC (pH 5.5): 713.23
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.98
ACD/KOC (pH 7.4): 713.23
Polar Surface Area: 54 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 146.9±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000239 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):  434.2
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  450.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.650E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -4.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8464
   Biowin2 (Non-Linear Model)     :   0.9470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7569  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5298  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2704
   Biowin6 (MITI Non-Linear Model):   0.1605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2053
 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):  0.0319 Pa (0.000239 mm Hg)
  Log Koa (Koawin est  ): 6.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E-005 
       Octanol/air (Koa) model:  1.22E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00339 
       Mackay model           :  0.00748 
       Octanol/air (Koa) model:  9.8E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2233 E-12 cm3/molecule-sec
      Half-Life =     2.533 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.391 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00543 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  607.3
      Log Koc:  2.783 

 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 = 1.213 (BCF = 16.32)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      526.5  hours   (21.94 days)
    Half-Life from Model Lake :       5855  hours   (244 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.98            60.8         1000       
   Water     26.1            360          1000       
   Soil      70.7            720          1000       
   Sediment  0.176           3.24e+003    0          
     Persistence Time: 480 hr

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