ChemSpider 2D Image | 5-Phenyl-1,2,4-thiadiazol-3-yl thiourea | C9H8N4S2

5-Phenyl-1,2,4-thiadiazol-3-yl thiourea

  • Molecular FormulaC9H8N4S2
  • Average mass236.317 Da
  • Monoisotopic mass236.019043 Da
  • ChemSpider ID8013315

More details:

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

1-(5-Phenyl-1,2,4-thiadiazol-3-yl)thioharnstoff [German] [ACD/IUPAC Name]
1-(5-Phenyl-1,2,4-thiadiazol-3-yl)thiourea [ACD/IUPAC Name]
1-(5-Phényl-1,2,4-thiadiazol-3-yl)thiourée [French] [ACD/IUPAC Name]
5-Phenyl-1,2,4-thiadiazol-3-yl thiourea
5-phenyl-3-thioureido-1,2,4-thiadiazole
Thiourea, N-(5-phenyl-1,2,4-thiadiazol-3-yl)- [ACD/Index Name]
1,2,4-thiadiazole, 5-phenyl-3-thioureido-
97149-60-5 [RN]
THIOUREA, (5-PHENYL-1,2,4-THIADIAZOL-3-YL)-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 423.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 210.1±24.0 °C
Index of Refraction: 1.768
Molar Refractivity: 65.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.19
ACD/KOC (pH 5.5): 220.55
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.15
ACD/KOC (pH 7.4): 219.85
Polar Surface Area: 124 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 88.2±3.0 dyne/cm
Molar Volume: 158.8±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-007  (Modified Grain method)
    Subcooled liquid VP: 6.4E-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):  7605
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  127.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.749E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -9.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9733
   Biowin2 (Non-Linear Model)     :   0.9844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6448  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7171  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1768
   Biowin6 (MITI Non-Linear Model):   0.0568
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0092
 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):  0.000853 Pa (6.4E-006 mm Hg)
  Log Koa (Koawin est  ): 10.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00352 
       Octanol/air (Koa) model:  0.0193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.113 
       Mackay model           :  0.22 
       Octanol/air (Koa) model:  0.607 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0873 E-12 cm3/molecule-sec
      Half-Life =     0.426 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.116 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.49
      Log Koc:  1.638 

 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 = 0.721 (BCF = 5.261)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.091E+007  hours   (1.705E+006 days)
    Half-Life from Model Lake : 4.463E+008  hours   (1.86E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.000259        10.2         1000       
   Water     25.9            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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