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Search term: UYJZERPHRDDPCH-UHFFFAOYSA-N (Found by synonym)

ChemSpider 2D Image | MFCD00222789 | C16H14N2O3S

MFCD00222789

  • Molecular FormulaC16H14N2O3S
  • Average mass314.359 Da
  • Monoisotopic mass314.072510 Da
  • ChemSpider ID564033

More details:






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

2,4-Thiazolidinedione, 5-[(2-methoxyphenyl)amino]-3-phenyl- [ACD/Index Name]
5-(2-Methoxy-phenylamino)-3-phenyl-thiazolidine-2,4-dione
5-[(2-Methoxyphenyl)amino]-3-phenyl-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
5-[(2-Methoxyphenyl)amino]-3-phenyl-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
5-[(2-Méthoxyphényl)amino]-3-phényl-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
MFCD00222789
26959-78-4 [RN]
5-(2-methoxyanilino)-3-phenyl-1,3-thiazolidine-2,4-dione
UYJZERPHRDDPCH-UHFFFAOYSA-N

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

BAS 00287945 [DBID]
MLS000070656 [DBID]
SMR000001334 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 480.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 244.2±31.5 °C
Index of Refraction: 1.690
Molar Refractivity: 86.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.36
ACD/KOC (pH 5.5): 775.11
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.36
ACD/KOC (pH 7.4): 775.11
Polar Surface Area: 84 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 65.9±3.0 dyne/cm
Molar Volume: 225.4±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-011  (Modified Grain method)
    Subcooled liquid VP: 4.19E-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):  32.89
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4797 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.521E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -5.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6241
   Biowin2 (Non-Linear Model)     :   0.6649
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3334  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3678  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0987
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0555
 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):  5.59E-007 Pa (4.19E-009 mm Hg)
  Log Koa (Koawin est  ): 7.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37 
       Octanol/air (Koa) model:  2.29E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.00183 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.6522 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.499 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  858.7
      Log Koc:  2.934 

 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 = 1.543 (BCF = 34.92)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4875  hours   (203.1 days)
    Half-Life from Model Lake : 5.333E+004  hours   (2222 days)

 Removal In Wastewater Treatment:
    Total removal:               5.01  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.115           3            1000       
   Water     18.9            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.353           8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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