ChemSpider 2D Image | 1-(4,5-Dimethyl-1,3-thiazol-2-yl)-3-phenylthiourea | C12H13N3S2

1-(4,5-Dimethyl-1,3-thiazol-2-yl)-3-phenylthiourea

  • Molecular FormulaC12H13N3S2
  • Average mass263.382 Da
  • Monoisotopic mass263.055084 Da
  • ChemSpider ID763894

More details:

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

1-(4,5-Dimethyl-1,3-thiazol-2-yl)-3-phenylthioharnstoff [German] [ACD/IUPAC Name]
1-(4,5-Dimethyl-1,3-thiazol-2-yl)-3-phenylthiourea [ACD/IUPAC Name]
1-(4,5-Diméthyl-1,3-thiazol-2-yl)-3-phénylthiourée [French] [ACD/IUPAC Name]
Thiourea, N-(4,5-dimethyl-2-thiazolyl)-N'-phenyl- [ACD/Index Name]
N-(4,5-dimethyl-1,3-thiazol-2-yl)-N'-phenylthiourea

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

BIM-0036546.P001 [DBID]
CBMicro_036725 [DBID]
CDS1_004981 [DBID]
DivK1c_006021 [DBID]
ZINC00443017 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 406.4±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 199.6±29.6 °C
Index of Refraction: 1.748
Molar Refractivity: 78.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 107.49
ACD/KOC (pH 5.5): 987.86
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 108.30
ACD/KOC (pH 7.4): 995.26
Polar Surface Area: 97 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 70.7±3.0 dyne/cm
Molar Volume: 193.0±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-007  (Modified Grain method)
    Subcooled liquid VP: 8.66E-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):  29.79
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.090325 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.595E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -8.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0697
   Biowin2 (Non-Linear Model)     :   0.9927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4352  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5410  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1792
   Biowin6 (MITI Non-Linear Model):   0.0485
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7343
 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):  0.00115 Pa (8.66E-006 mm Hg)
  Log Koa (Koawin est  ): 12.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0026 
       Octanol/air (Koa) model:  0.294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0858 
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.3300 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.895 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1198
      Log Koc:  3.079 

 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 = 1.847 (BCF = 70.35)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.284E+007  hours   (9.517E+005 days)
    Half-Life from Model Lake : 2.492E+008  hours   (1.038E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.000348        5.79         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.554           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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