ChemSpider 2D Image | 1-PHENYL-3-(2-THIAZOLYL)-2-THIOUREA | C10H9N3S2

1-PHENYL-3-(2-THIAZOLYL)-2-THIOUREA

  • Molecular FormulaC10H9N3S2
  • Average mass235.329 Da
  • Monoisotopic mass235.023788 Da
  • ChemSpider ID627901

More details:

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

14901-16-7 [RN]
1-Phenyl-3-(1,3-thiazol-2-yl)thioharnstoff [German] [ACD/IUPAC Name]
1-Phenyl-3-(1,3-thiazol-2-yl)thiourea [ACD/IUPAC Name]
1-Phényl-3-(1,3-thiazol-2-yl)thiourée [French] [ACD/IUPAC Name]
1-PHENYL-3-(2-THIAZOLYL)-2-THIOUREA
238-970-4 [EINECS]
MFCD00005321 [MDL number]
N-phenyl-N'-(1,3-thiazol-2-yl)thiourea
Thiourea, N-phenyl-N'-2-thiazolyl- [ACD/Index Name]
(phenylamino)(1,3-thiazol-2-ylamino)methane-1-thione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00344416 [DBID]
BRN 0789556 [DBID]
CCRIS 4693 [DBID]
EU-0100898 [DBID]
Lopac-P-4015 [DBID]
NCGC00015811-01 [DBID]
NSC 139257 [DBID]
NSC139257 [DBID]
P4015_SIGMA [DBID]
Prestwick_76 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 370.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 178.1±23.2 °C
Index of Refraction: 1.804
Molar Refractivity: 68.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.38
ACD/KOC (pH 5.5): 455.81
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.38
ACD/KOC (pH 7.4): 455.83
Polar Surface Area: 97 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 83.0±3.0 dyne/cm
Molar Volume: 160.4±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-006  (Modified Grain method)
    Subcooled liquid VP: 3.15E-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):  366.6
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.90702 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.487E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -8.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9738
   Biowin2 (Non-Linear Model)     :   0.9846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6469  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7185  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1962
   Biowin6 (MITI Non-Linear Model):   0.0730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1816
 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):  0.0042 Pa (3.15E-005 mm Hg)
  Log Koa (Koawin est  ): 11.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000714 
       Octanol/air (Koa) model:  0.0284 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0252 
       Mackay model           :  0.0541 
       Octanol/air (Koa) model:  0.695 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.2866 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.751 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0396 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  447.6
      Log Koc:  2.651 

 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 = 1.004 (BCF = 10.1)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.626E+007  hours   (1.094E+006 days)
    Half-Life from Model Lake : 2.865E+008  hours   (1.194E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.000315        3.5          1000       
   Water     19.6            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.0996          8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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