ChemSpider 2D Image | MFCD00222092 | C17H13BrN2O3S

MFCD00222092

  • Molecular FormulaC17H13BrN2O3S
  • Average mass405.266 Da
  • Monoisotopic mass403.983032 Da
  • ChemSpider ID470419

More details:

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

Acetamide, N-(4-bromophenyl)-N-(2,4-dioxo-3-phenyl-5-thiazolidinyl)- [ACD/Index Name]
MFCD00222092
N-(4-Bromophenyl)-N-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetamide [ACD/IUPAC Name]
N-(4-Bromophényl)-N-(2,4-dioxo-3-phényl-1,3-thiazolidin-5-yl)acétamide [French] [ACD/IUPAC Name]
N-(4-Bromo-phenyl)-N-(2,4-dioxo-3-phenyl-thiazolidin-5-yl)-acetamide
N-(4-Bromphenyl)-N-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetamid [German] [ACD/IUPAC Name]
26959-53-5 [RN]
AC1LBQ0S
AC1Q1K86
AGN-PC-0JSKV6
More...

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

BAS 00929413 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 544.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 283.4±32.9 °C
Index of Refraction: 1.700
Molar Refractivity: 96.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.66
ACD/KOC (pH 5.5): 527.98
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.66
ACD/KOC (pH 7.4): 527.98
Polar Surface Area: 83 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 68.3±3.0 dyne/cm
Molar Volume: 249.7±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-013  (Modified Grain method)
    Subcooled liquid VP: 9.15E-011 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):  16.26
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7687 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.658E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -5.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7825
   Biowin2 (Non-Linear Model)     :   0.5166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1354  (months      )
   Biowin4 (Primary Survey Model) :   3.3198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1133
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4126
 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):  1.22E-008 Pa (9.15E-011 mm Hg)
  Log Koa (Koawin est  ): 8.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  246 
       Octanol/air (Koa) model:  5.9E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0047 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7308 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.045 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1521
      Log Koc:  3.182 

 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 = 1.322 (BCF = 20.98)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.716E+004  hours   (1132 days)
    Half-Life from Model Lake : 2.965E+005  hours   (1.235E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.53  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.166           8.09         1000       
   Water     17.2            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  0.19            1.3e+004     0          
     Persistence Time: 1.63e+003 hr

Click to predict properties on the Chemicalize site


Advertisement