ChemSpider 2D Image | 5-[(2-Benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione | C20H19NO3S

5-[(2-Benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione

  • Molecular FormulaC20H19NO3S
  • Average mass353.435 Da
  • Monoisotopic mass353.108551 Da
  • ChemSpider ID54375

More details:

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

2,4-Thiazolidinedione, 5-[[3,4-dihydro-2-(phenylmethyl)-2H-1-benzopyran-6-yl]methyl]- [ACD/Index Name]
5-[(2-Benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
5-[(2-Benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
5-[(2-Benzyl-3,4-dihydro-2H-chromén-6-yl)méthyl]-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
109208-77-7 [RN]
109208-78-8 [RN]
122228-35-7 [RN]
2,4-Thiazolidinedione, 5-((3,4-dihydro-2-(phenylmethyl)-2H-1-benzopyran-6-yl)methyl)-
2,4-Thiazolidinedione,5-[[3,4-dihydro-2-(phenylmethyl)-2H-1-benzopyran-6-yl]methyl]-
5-((3,4-dihydro-2-phenylmethyl-2H-1-benzopyran-6-yl)methyl)thiazolidine-2,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CP 68722 [DBID]
CP 72466 [DBID]
CP 72467 [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: 562.7±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 294.1±21.5 °C
Index of Refraction: 1.639
Molar Refractivity: 97.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 515.98
ACD/KOC (pH 5.5): 2928.14
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 52.13
ACD/KOC (pH 7.4): 295.85
Polar Surface Area: 81 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 271.7±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-014  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  1.098
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8402 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Ethers
       Thiazolidinones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.656E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -6.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4147
   Biowin2 (Non-Linear Model)     :   0.0446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3566  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2644  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2202
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1576
 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):  2.55E-009 Pa (1.91E-011 mm Hg)
  Log Koa (Koawin est  ): 10.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+003 
       Octanol/air (Koa) model:  0.00838 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.401 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.2906 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.806 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.952499 E-17 cm3/molecule-sec
      Half-Life =     0.105 Days (at 7E11 mol/cm3)
      Half-Life =      2.511 Hrs
   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    :  5982
      Log Koc:  3.777 

 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 = 2.664 (BCF = 461)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.552E+004  hours   (2730 days)
    Half-Life from Model Lake : 7.149E+005  hours   (2.979E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.0261          0.659        1000       
   Water     15.7            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  8.73            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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