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ChemSpider 2D Image | TDZ | C9H8N4OS

TDZ

  • Molecular FormulaC9H8N4OS
  • Average mass220.251 Da
  • Monoisotopic mass220.041885 Da
  • ChemSpider ID36635

More details:



Featured data source



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

1078092
1-Phenyl-3-(1,2,3-thiadiazol-5-yl)harnstoff [German] [ACD/IUPAC Name]
1-Phenyl-3-(1,2,3-thiadiazol-5-yl)urea [ACD/IUPAC Name]
1-Phényl-3-(1,2,3-thiadiazol-5-yl)urée [French] [ACD/IUPAC Name]
257-356-7 [EINECS]
51707-55-2 [RN]
Acide N'-phényl-N-1,2,3-thiadiazol-5-ylcarbamimidique [French] [ACD/IUPAC Name]
Methanol, 1-(phenylimino)-1-(1,2,3-thiadiazol-5-ylamino)-, (E)- [ACD/Index Name]
MFCD00078723 [MDL number]
N'-Phenyl-N-1,2,3-thiadiazol-5-ylcarbamimidic acid [ACD/IUPAC Name]
More...

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

0091WH7STF [DBID]
45686_RIEDEL [DBID]
BAS 00116869 [DBID]
BRN 1078092 [DBID]
Caswell No. 659A [DBID]
EPA Pesticide Chemical Code 120301 [DBID]
P6186_SIGMA [DBID]
PS2044_SUPELCO [DBID]
SN 49537 [DBID]
UNII:0091WH7STF [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.754
Molar Refractivity: 59.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.64
ACD/KOC (pH 5.5): 176.25
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.64
ACD/KOC (pH 7.4): 176.18
Polar Surface Area: 95 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 80.7±3.0 dyne/cm
Molar Volume: 145.8±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) =  2.10
    Log Kow (Exper. database match) =  1.77
       Exper. Ref:  Daylight (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.77E-008  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  1057
       log Kow used: 1.77 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  267.66 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 :   3.59E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.856E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (exp database)
  Log Kaw used:  -10.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7708
   Biowin2 (Non-Linear Model)     :   0.8429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7345  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5349  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1062
   Biowin6 (MITI Non-Linear Model):   0.0426
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4817
 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):  0.000332 Pa (2.49E-006 mm Hg)
  Log Koa (Koawin est  ): 12.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00904 
       Octanol/air (Koa) model:  0.984 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.246 
       Mackay model           :  0.42 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.9723 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.214 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.333 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  73.09
      Log Koc:  1.864 

 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 = 0.663 (BCF = 4.602)
       log Kow used: 1.77 (expkow database)

 Volatilization from Water:
    Henry LC:  3.59E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.42E+009  hours   (1.008E+008 days)
    Half-Life from Model Lake :  2.64E+010  hours   (1.1E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       5.35e-006       4.43         1000       
   Water     27.5            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.31e+003 hr




                    

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