ChemSpider 2D Image | 1-(5-tert-Butyl-1,3,4-thiadiazol-2-yl)-3-methylurea | C8H14N4OS

1-(5-tert-Butyl-1,3,4-thiadiazol-2-yl)-3-methylurea

  • Molecular FormulaC8H14N4OS
  • Average mass214.288 Da
  • Monoisotopic mass214.088837 Da
  • ChemSpider ID156193

More details:






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

1-(5-tert-Butyl-1,3,4-thiadiazol-2-yl)-3-methylurea
1-Methyl-3-[5-(2-methyl-2-propanyl)-1,3,4-thiadiazol-2-yl]harnstoff [German] [ACD/IUPAC Name]
1-Methyl-3-[5-(2-methyl-2-propanyl)-1,3,4-thiadiazol-2-yl]urea [ACD/IUPAC Name]
1-Méthyl-3-[5-(2-méthyl-2-propanyl)-1,3,4-thiadiazol-2-yl]urée [French] [ACD/IUPAC Name]
Urea, N-[5-(1,1-dimethylethyl)-1,3,4-thiadiazol-2-yl]-N'-methyl- [ACD/Index Name]
24814-29-7 [RN]
MFCD00177853 [MDL number]
MS-0073
N-[5-(tert-butyl)-1,3,4-thiadiazol-2-yl]-N'-methylurea
Tebuthiuron-N-desmethyl
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000541573 [DBID]
SMR000126431 [DBID]
ZINC03120010 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.570
Molar Refractivity: 57.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.44
ACD/KOC (pH 5.5): 131.86
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.05
ACD/KOC (pH 7.4): 123.97
Polar Surface Area: 95 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 173.9±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.9E-007  (Modified Grain method)
    Subcooled liquid VP: 2.06E-005 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):  3274
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.665E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -10.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4616
   Biowin2 (Non-Linear Model)     :   0.1471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5135  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3851  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1439
   Biowin6 (MITI Non-Linear Model):   0.0398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1836
 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):  0.00275 Pa (2.06E-005 mm Hg)
  Log Koa (Koawin est  ): 12.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00109 
       Octanol/air (Koa) model:  0.309 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.038 
       Mackay model           :  0.0804 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7594 E-12 cm3/molecule-sec
      Half-Life =     3.876 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0592 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.97
      Log Koc:  1.254 

 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 = 0.248 (BCF = 1.772)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.597E+009  hours   (1.082E+008 days)
    Half-Life from Model Lake : 2.833E+010  hours   (1.181E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       4.28e-006       93           1000       
   Water     37.6            900          1000       
   Soil      62.3            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

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