ChemSpider 2D Image | buthidazole | C10H16N4O2S

buthidazole

  • Molecular FormulaC10H16N4O2S
  • Average mass256.325 Da
  • Monoisotopic mass256.099396 Da
  • ChemSpider ID37830

More details:

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

259-685-1 [EINECS]
2-Imidazolidinone, 3-[5-(1,1-dimethylethyl)-1,3,4-thiadiazol-2-yl]-4-hydroxy-1-methyl- [ACD/Index Name]
3-(5-tert-Butyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-1-methylimidazolidin-2-on
3-(5-tert-Butyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-1-methylimidazolidin-2-one
4-Hydroxy-1-methyl-3-[5-(2-methyl-2-propanyl)-1,3,4-thiadiazol-2-yl]-2-imidazolidinon [German] [ACD/IUPAC Name]
4-Hydroxy-1-methyl-3-[5-(2-methyl-2-propanyl)-1,3,4-thiadiazol-2-yl]-2-imidazolidinone [ACD/IUPAC Name]
4-Hydroxy-1-méthyl-3-[5-(2-méthyl-2-propanyl)-1,3,4-thiadiazol-2-yl]-2-imidazolidinone [French] [ACD/IUPAC Name]
55511-98-3 [RN]
buthidazole [ISO]
UNII:Z2H2TBF6S1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

VEL 5026 [DBID]
BRN 0619408 [DBID]
Caswell No. 721A [DBID]
EPA Pesticide Chemical Code 115901 [DBID]
VEL-5026 [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: 398.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 194.5±30.7 °C
Index of Refraction: 1.593
Molar Refractivity: 64.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.78
ACD/KOC (pH 5.5): 106.60
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.78
ACD/KOC (pH 7.4): 106.63
Polar Surface Area: 98 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 191.1±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) =  0.34
    Log Kow (Exper. database match) =  1.49
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.64E-010  (Modified Grain method)
    Subcooled liquid VP: 3.66E-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):  1165
       log Kow used: 1.49 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3400 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7978e+005 mg/L
    Wat Sol (Exper. database match) =  3400.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.791E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (exp database)
  Log Kaw used:  -12.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6003
   Biowin2 (Non-Linear Model)     :   0.2250
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5806  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4539  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2121
   Biowin6 (MITI Non-Linear Model):   0.0360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2358
 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):  4.88E-006 Pa (3.66E-008 mm Hg)
  Log Koa (Koawin est  ): 14.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.615 
       Octanol/air (Koa) model:  38.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.8288 E-12 cm3/molecule-sec
      Half-Life =     0.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.447 (BCF = 2.801)
       log Kow used: 1.49 (expkow database)

 Volatilization from Water:
    Henry LC:  4.78E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.961E+011  hours   (8.171E+009 days)
    Half-Life from Model Lake : 2.139E+012  hours   (8.914E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.66e-006       9.22         1000       
   Water     33.1            900          1000       
   Soil      66.8            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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