ChemSpider 2D Image | 2-Hydroxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide | C10H9N3O2S

2-Hydroxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

  • Molecular FormulaC10H9N3O2S
  • Average mass235.262 Da
  • Monoisotopic mass235.041550 Da
  • ChemSpider ID502484

More details:

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

2-Hydroxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamid [German] [ACD/IUPAC Name]
2-Hydroxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide [ACD/IUPAC Name]
2-Hydroxy-N-(5-méthyl-1,3,4-thiadiazol-2-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-hydroxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)- [ACD/Index Name]
130234-72-9 [RN]
2-Hydroxy-N-(5-methyl-[1,3,4]thiadiazol-2-yl)-benzamide
2-hydroxy-N-[(2Z)-5-methyl-1,3,4-thiadiazol-2(3H)-ylidene]benzamide
2-Methyl-5-(2-hydroxybenzoylamino)-1,3,4-thiadiazole
5538-10-3 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

BAS 00398573 [DBID]
ZINC00040026 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.710
Molar Refractivity: 62.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.94
ACD/KOC (pH 5.5): 296.00
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 14.37
ACD/KOC (pH 7.4): 213.33
Polar Surface Area: 103 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 77.1±3.0 dyne/cm
Molar Volume: 158.9±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-010  (Modified Grain method)
    Subcooled liquid VP: 2.68E-008 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):  2149
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51640 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.877E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -11.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0162
   Biowin2 (Non-Linear Model)     :   0.9791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6066  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6849  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2774
   Biowin6 (MITI Non-Linear Model):   0.1087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4046
 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):  3.57E-006 Pa (2.68E-008 mm Hg)
  Log Koa (Koawin est  ): 13.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.84 
       Octanol/air (Koa) model:  11.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3569 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.093 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.14
      Log Koc:  1.757 

 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 = 0.835 (BCF = 6.843)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.757E+010  hours   (7.322E+008 days)
    Half-Life from Model Lake : 1.917E+011  hours   (7.988E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       2.18e-005       8.19         1000       
   Water     23.2            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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