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Search term: MF = 'C_{15}H_{11}BrN_{2}O_{2}S'
ChemSpider 2D Image | MFCD00222790 | C15H11BrN2O2S

MFCD00222790

  • Molecular FormulaC15H11BrN2O2S
  • Average mass363.229 Da
  • Monoisotopic mass361.972443 Da
  • ChemSpider ID2125313

More details:

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

2,4-Thiazolidinedione, 5-[(4-bromophenyl)amino]-3-phenyl- [ACD/Index Name]
5-(4-Bromo-phenylamino)-3-phenyl-thiazolidine-2,4-dione
5-[(4-Bromophenyl)amino]-3-phenyl-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
5-[(4-Bromophényl)amino]-3-phényl-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
5-[(4-Bromphenyl)amino]-3-phenyl-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
MFCD00222790
(5S)-5-(4-bromoanilino)-3-phenyl-1,3-thiazolidine-2,4-dione
26959-79-5 [RN]
5-(4-bromoanilino)-3-phenyl-1,3-thiazolidine-2,4-dione
AC1ME63J
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00287937 [DBID]
BIM-0022426.P001 [DBID]
CBMicro_022493 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 507.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 261.0±32.9 °C
    Index of Refraction: 1.734
    Molar Refractivity: 87.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 134.69
    ACD/KOC (pH 5.5): 1163.57
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 134.69
    ACD/KOC (pH 7.4): 1163.57
    Polar Surface Area: 75 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 72.4±3.0 dyne/cm
    Molar Volume: 217.6±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-011  (Modified Grain method)
    Subcooled liquid VP: 2.76E-009 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):  3.413
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8671 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.367E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -4.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3586
   Biowin2 (Non-Linear Model)     :   0.0192
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1475  (months      )
   Biowin4 (Primary Survey Model) :   3.0667  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2730
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0430
 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):  3.68E-007 Pa (2.76E-009 mm Hg)
  Log Koa (Koawin est  ): 7.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15 
       Octanol/air (Koa) model:  2.2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.00176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.1496 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.134 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1914
      Log Koc:  3.282 

 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 = 2.166 (BCF = 146.6)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      782.3  hours   (32.59 days)
    Half-Life from Model Lake :       8694  hours   (362.2 days)

 Removal In Wastewater Treatment:
    Total removal:              19.14  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.84  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0929          4.27         1000       
   Water     12.8            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  1.91            1.3e+004     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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