ChemSpider 2D Image | 1-(4-Chlorophenyl)-3-(4H-1,2,4-triazol-4-yl)thiourea | C9H8ClN5S

1-(4-Chlorophenyl)-3-(4H-1,2,4-triazol-4-yl)thiourea

  • Molecular FormulaC9H8ClN5S
  • Average mass253.711 Da
  • Monoisotopic mass253.018890 Da
  • ChemSpider ID1222605

More details:

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

1-(4-Chlorophenyl)-3-(4H-1,2,4-triazol-4-yl)thiourea [ACD/IUPAC Name]
1-(4-Chlorophényl)-3-(4H-1,2,4-triazol-4-yl)thiourée [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-3-(4H-1,2,4-triazol-4-yl)thioharnstoff [German] [ACD/IUPAC Name]
Thiourea, N-(4-chlorophenyl)-N'-4H-1,2,4-triazol-4-yl- [ACD/Index Name]
5102-35-2 [RN]
MFCD02187194 [MDL number]
N-(4-chlorophenyl)-N'-(4H-1,2,4-triazol-4-yl)thiourea

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

ZINC01394456 [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: 409.5±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 201.4±29.3 °C
    Index of Refraction: 1.729
    Molar Refractivity: 67.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.74
    ACD/LogD (pH 5.5): 0.99
    ACD/BCF (pH 5.5): 3.34
    ACD/KOC (pH 5.5): 82.42
    ACD/LogD (pH 7.4): 0.99
    ACD/BCF (pH 7.4): 3.31
    ACD/KOC (pH 7.4): 81.81
    Polar Surface Area: 87 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 57.5±7.0 dyne/cm
    Molar Volume: 168.1±7.0 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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.05E-007  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  2576
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.643 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.043E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -8.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6545
   Biowin2 (Non-Linear Model)     :   0.5204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3777  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5218  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1395
   Biowin6 (MITI Non-Linear Model):   0.0320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7066
 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):  0.00253 Pa (1.9E-005 mm Hg)
  Log Koa (Koawin est  ): 9.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  0.00195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.041 
       Mackay model           :  0.0865 
       Octanol/air (Koa) model:  0.135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5549 E-12 cm3/molecule-sec
      Half-Life =     0.852 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.223 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0638 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  724.9
      Log Koc:  2.860 

 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 = 0.150 (BCF = 1.411)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.404E+007  hours   (1.001E+006 days)
    Half-Life from Model Lake : 2.622E+008  hours   (1.093E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000519        20.4         1000       
   Water     39.4            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  0.0852          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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