ChemSpider 2D Image | 2-[(5-methyl-4-phenyl-2-thiazolyl)methyl]-4-thiazolol | C14H12N2OS2

2-[(5-methyl-4-phenyl-2-thiazolyl)methyl]-4-thiazolol

  • Molecular FormulaC14H12N2OS2
  • Average mass288.388 Da
  • Monoisotopic mass288.039093 Da
  • ChemSpider ID3523351

More details:

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

2-[(5-Methyl-4-phenyl-1,3-thiazol-2-yl)methyl]-1,3-thiazol-4-ol [ACD/IUPAC Name]
2-[(5-Methyl-4-phenyl-1,3-thiazol-2-yl)methyl]-1,3-thiazol-4-ol [German] [ACD/IUPAC Name]
2-[(5-Méthyl-4-phényl-1,3-thiazol-2-yl)méthyl]-1,3-thiazol-4-ol [French] [ACD/IUPAC Name]
2-[(5-methyl-4-phenyl-2-thiazolyl)methyl]-4-thiazolol
4-Thiazolol, 2-[(5-methyl-4-phenyl-2-thiazolyl)methyl]- [ACD/Index Name]
2-[(5-methyl-4-phenyl-thiazol-2-yl)methyl]thiazol-4-ol
861206-90-8 [RN]
MFCD04124729 [MDL number]

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

ZINC04089301 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 471.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 238.7±27.3 °C
Index of Refraction: 1.668
Molar Refractivity: 79.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 139.58
ACD/KOC (pH 5.5): 1188.93
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 89.91
ACD/KOC (pH 7.4): 765.83
Polar Surface Area: 102 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 214.2±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-009  (Modified Grain method)
    Subcooled liquid VP: 8.55E-008 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):  1.077
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.306 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.778E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -13.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9635
   Biowin2 (Non-Linear Model)     :   0.9413
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4906  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3392  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0465
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0688
 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):  1.14E-005 Pa (8.55E-008 mm Hg)
  Log Koa (Koawin est  ): 17.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.263 
       Octanol/air (Koa) model:  1.9E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1507 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.651 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.358E+005
      Log Koc:  5.526 

 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 = 3.018 (BCF = 1043)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.646E+011  hours   (1.936E+010 days)
    Half-Life from Model Lake : 5.068E+012  hours   (2.112E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       1.94e-007       7.3          1000       
   Water     8.9             900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  14              8.1e+003     0          
     Persistence Time: 2.13e+003 hr

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