ChemSpider 2D Image | 4-(4-Bromophenyl)-3-phenyl-1,3-thiazol-2(3H)-imine | C15H11BrN2S

4-(4-Bromophenyl)-3-phenyl-1,3-thiazol-2(3H)-imine

  • Molecular FormulaC15H11BrN2S
  • Average mass331.230 Da
  • Monoisotopic mass329.982635 Da
  • ChemSpider ID18298014

More details:

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

2(3H)-Thiazolimine, 4-(4-bromophenyl)-3-phenyl- [ACD/Index Name]
4-(4-Bromophenyl)-3-phenyl-1,3-thiazol-2(3H)-imine [ACD/IUPAC Name]
4-(4-Bromophényl)-3-phényl-1,3-thiazol-2(3H)-imine [French] [ACD/IUPAC Name]
4-(4-Bromphenyl)-3-phenyl-1,3-thiazol-2(3H)-imin [German] [ACD/IUPAC Name]
4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-imine
75542-52-8 [RN]
AC1LE7DO
AGN-PC-0JVLJH
MCULE-7546857054
MolPort-002-799-387
More...

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

AB-601/30968029 [DBID]
Maybridge1_003400 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 432.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 215.2±31.5 °C
    Index of Refraction: 1.689
    Molar Refractivity: 85.3±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 61.54
    ACD/KOC (pH 5.5): 275.98
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 1013.99
    ACD/KOC (pH 7.4): 4547.21
    Polar Surface Area: 52 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 53.4±7.0 dyne/cm
    Molar Volume: 223.2±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.04E-008  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  0.209
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1888 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.53E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.051E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -7.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6076
   Biowin2 (Non-Linear Model)     :   0.1717
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3532  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2212  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0263
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1219
 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):  0.000261 Pa (1.96E-006 mm Hg)
  Log Koa (Koawin est  ): 12.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0115 
       Octanol/air (Koa) model:  1.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.293 
       Mackay model           :  0.479 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.4105 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.904 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.386 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.3E+004
      Log Koc:  4.519 

 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 = 3.434 (BCF = 2715)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  9.53E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.118E+006  hours   (4.659E+004 days)
    Half-Life from Model Lake :  1.22E+007  hours   (5.082E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       0.007           2.95         1000       
   Water     6.36            900          1000       
   Soil      62.1            1.8e+003     1000       
   Sediment  31.5            8.1e+003     0          
     Persistence Time: 2.49e+003 hr

    Click to predict properties on the Chemicalize site


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