ChemSpider 2D Image | 1-(3-Chloro-2-methylphenyl)-3-(1,2,5-thiadiazol-3-yl)urea | C10H9ClN4OS

1-(3-Chloro-2-methylphenyl)-3-(1,2,5-thiadiazol-3-yl)urea

  • Molecular FormulaC10H9ClN4OS
  • Average mass268.723 Da
  • Monoisotopic mass268.018555 Da
  • ChemSpider ID17528844

More details:

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

1-(3-Chlor-2-methylphenyl)-3-(1,2,5-thiadiazol-3-yl)harnstoff [German] [ACD/IUPAC Name]
1-(3-Chloro-2-methylphenyl)-3-(1,2,5-thiadiazol-3-yl)urea [ACD/IUPAC Name]
1-(3-Chloro-2-méthylphényl)-3-(1,2,5-thiadiazol-3-yl)urée [French] [ACD/IUPAC Name]
Urea, N-(3-chloro-2-methylphenyl)-N'-1,2,5-thiadiazol-3-yl- [ACD/Index Name]
1-(3-Chloro-2-methyl-phenyl)-3-[1,2,5]thiadiazol-3-yl-urea
905800-19-3 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 304.3±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.5±3.0 kJ/mol
    Flash Point: 137.8±26.5 °C
    Index of Refraction: 1.729
    Molar Refractivity: 69.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 208.48
    ACD/KOC (pH 5.5): 1590.73
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 208.36
    ACD/KOC (pH 7.4): 1589.82
    Polar Surface Area: 95 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 74.0±3.0 dyne/cm
    Molar Volume: 174.0±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-008  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  28.8
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.802 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 :   3.34E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.335E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -9.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4919
   Biowin2 (Non-Linear Model)     :   0.0957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3239  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2262  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0068
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3197
 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):  0.000265 Pa (1.99E-006 mm Hg)
  Log Koa (Koawin est  ): 13.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  3.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.29 
       Mackay model           :  0.475 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.2361 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.457 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.382 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  199.8
      Log Koc:  2.301 

 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 = 1.833 (BCF = 68.11)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.874E+008  hours   (1.197E+007 days)
    Half-Life from Model Lake : 3.135E+009  hours   (1.306E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       3.85e-005       4.92         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.53            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement