ChemSpider 2D Image | 1-(3,4-dimethyl-2-thiazolylidene)-3-phenylthiourea | C12H13N3S2

1-(3,4-dimethyl-2-thiazolylidene)-3-phenylthiourea

  • Molecular FormulaC12H13N3S2
  • Average mass263.382 Da
  • Monoisotopic mass263.055084 Da
  • ChemSpider ID13010268

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(3,4-dimethyl-2-thiazolylidene)-3-phenylthiourea
1-[(2Z)-3,4-Dimethyl-1,3-thiazol-2(3H)-yliden]-3-phenylthioharnstoff [German] [ACD/IUPAC Name]
1-[(2Z)-3,4-Dimethyl-1,3-thiazol-2(3H)-ylidene]-3-phenylthiourea [ACD/IUPAC Name]
1-[(2Z)-3,4-Diméthyl-1,3-thiazol-2(3H)-ylidène]-3-phénylthiourée [French] [ACD/IUPAC Name]
Thiourea, N-[(2Z)-3,4-dimethyl-2(3H)-thiazolylidene]-N'-phenyl- [ACD/Index Name]
(1Z)-1-(3,4-Dimethyl-1,3-thiazol-2-ylidene)-3-phenylthiourea

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

Density: 1.3±0.1 g/cm3
Boiling Point: 385.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 186.6±23.2 °C
Index of Refraction: 1.659
Molar Refractivity: 77.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.65
ACD/KOC (pH 5.5): 293.36
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.65
ACD/KOC (pH 7.4): 293.35
Polar Surface Area: 85 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 45.0±7.0 dyne/cm
Molar Volume: 210.5±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-006  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  32.28
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.095E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -7.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9604
   Biowin2 (Non-Linear Model)     :   0.9772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5849  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6781  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1033
   Biowin6 (MITI Non-Linear Model):   0.0286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2234
 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):  0.00251 Pa (1.88E-005 mm Hg)
  Log Koa (Koawin est  ): 10.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0012 
       Octanol/air (Koa) model:  0.0124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0414 
       Mackay model           :  0.0874 
       Octanol/air (Koa) model:  0.498 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.8988 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.783 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0644 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  518.8
      Log Koc:  2.715 

 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 = 1.816 (BCF = 65.44)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  9.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.055E+006  hours   (4.394E+004 days)
    Half-Life from Model Lake :  1.15E+007  hours   (4.794E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.00642         1.47         1000       
   Water     12.7            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.535           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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