ChemSpider 2D Image | 1-(3-Methyl-1,2-thiazol-5-yl)thiourea | C5H7N3S2

1-(3-Methyl-1,2-thiazol-5-yl)thiourea

  • Molecular FormulaC5H7N3S2
  • Average mass173.259 Da
  • Monoisotopic mass173.008133 Da
  • ChemSpider ID2051458

More details:

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

1-(3-Methyl-1,2-thiazol-5-yl)thioharnstoff [German] [ACD/IUPAC Name]
1-(3-Methyl-1,2-thiazol-5-yl)thiourea [ACD/IUPAC Name]
1-(3-Méthyl-1,2-thiazol-5-yl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(3-methyl-5-isothiazolyl)- [ACD/Index Name]
943117-05-3 [RN]
MFCD04971711
N-(3-methylisothiazol-5-yl)thiourea

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

Density: 1.5±0.1 g/cm3
Boiling Point: 214.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.1±3.0 kJ/mol
Flash Point: 83.5±30.1 °C
Index of Refraction: 1.761
Molar Refractivity: 48.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.22
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.19
ACD/KOC (pH 5.5): 37.77
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.38
ACD/KOC (pH 7.4): 43.84
Polar Surface Area: 111 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 87.8±3.0 dyne/cm
Molar Volume: 116.5±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00018  (Modified Grain method)
    Subcooled liquid VP: 0.00121 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):  2.266e+005
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1011.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.64E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.811E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -7.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9299
   Biowin2 (Non-Linear Model)     :   0.9785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6872  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7347  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3730
   Biowin6 (MITI Non-Linear Model):   0.2382
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1990
 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):  0.161 Pa (0.00121 mm Hg)
  Log Koa (Koawin est  ): 8.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-005 
       Octanol/air (Koa) model:  2.48E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000671 
       Mackay model           :  0.00149 
       Octanol/air (Koa) model:  0.00198 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.0951 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.2
      Log Koc:  1.236 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.64E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.009E+006  hours   (4.203E+004 days)
    Half-Life from Model Lake :   1.1E+007  hours   (4.585E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00992         2.54         1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 968 hr

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