ChemSpider 2D Image | 4-PHENYL-1,2,3-THIADIAZOLE-5-CARBOXYLIC ACID | C9H6N2O2S

4-PHENYL-1,2,3-THIADIAZOLE-5-CARBOXYLIC ACID

  • Molecular FormulaC9H6N2O2S
  • Average mass206.221 Da
  • Monoisotopic mass206.014999 Da
  • ChemSpider ID2018812

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

1,2,3-Thiadiazole-5-carboxylic acid, 4-phenyl- [ACD/Index Name]
4-Phenyl-1,2,3-thiadiazol-5-carbonsäure [German] [ACD/IUPAC Name]
4-PHENYL-1,2,3-THIADIAZOLE-5-CARBOXYLIC ACID [ACD/IUPAC Name]
78875-63-5 [RN]
Acide 4-phényl-1,2,3-thiadiazole-5-carboxylique [French] [ACD/IUPAC Name]
MFCD00052216 [MDL number]
[78875-63-5] [RN]
2002-03-1 [RN]
4-Phenyl[1,2,3]thiadiazole-5-carboxylic acid
4-Phenyl-[1,2,3]thiadiazole-5-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SDCCGMLS-0066030.P001 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 380.0±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.3±3.0 kJ/mol
    Flash Point: 183.6±25.7 °C
    Index of Refraction: 1.652
    Molar Refractivity: 52.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.57
    ACD/LogD (pH 5.5): -1.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 91 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 70.1±3.0 dyne/cm
    Molar Volume: 143.2±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-007  (Modified Grain method)
    Subcooled liquid VP: 4.71E-006 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):  1138
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1258.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.505E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -8.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9543
   Biowin2 (Non-Linear Model)     :   0.9866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8533  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5629  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5167
   Biowin6 (MITI Non-Linear Model):   0.4056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8427
 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):  0.000628 Pa (4.71E-006 mm Hg)
  Log Koa (Koawin est  ): 10.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00478 
       Octanol/air (Koa) model:  0.0148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.147 
       Mackay model           :  0.276 
       Octanol/air (Koa) model:  0.541 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6073 E-12 cm3/molecule-sec
      Half-Life =     2.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.858 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.212 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.84
      Log Koc:  1.516 

 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: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.126E+007  hours   (1.302E+006 days)
    Half-Life from Model Lake :  3.41E+008  hours   (1.421E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.000651        55.7         1000       
   Water     24.9            360          1000       
   Soil      75              720          1000       
   Sediment  0.0739          3.24e+003    0          
     Persistence Time: 689 hr

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