ChemSpider 2D Image | 5-(4-Ethoxyphenyl)-2-phenyl-3-(2-thienyl)dihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione | C23H20N2O4S

5-(4-Ethoxyphenyl)-2-phenyl-3-(2-thienyl)dihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione

  • Molecular FormulaC23H20N2O4S
  • Average mass420.481 Da
  • Monoisotopic mass420.114380 Da
  • ChemSpider ID2142641

More details:

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

2H-Pyrrolo[3,4-d]isoxazole-4,6(3H,5H)-dione, 5-(4-ethoxyphenyl)dihydro-2-phenyl-3-(2-thienyl)- [ACD/Index Name]
5-(4-Ethoxyphenyl)-2-phenyl-3-(2-thienyl)dihydro-2H-pyrrolo[3,4-d][1,2]oxazol-4,6(3H,5H)-dion [German] [ACD/IUPAC Name]
5-(4-Ethoxyphenyl)-2-phenyl-3-(2-thienyl)dihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione [ACD/IUPAC Name]
5-(4-Éthoxyphényl)-2-phényl-3-(2-thiényl)dihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione [French] [ACD/IUPAC Name]
2-(4-ethoxyphenyl)-5-phenyl-6-(2-thienyl)-2,4,5,6,3a,6a-hexahydro-4-oxa-2,5-diazapentalene-1,3-dione
5-(4-ETHOXY-PH)-2-PH-3-THIOPHEN-2-YL-4H-PYRROLO(3,4-D)ISOXAZOLE-4,6-DIONE
5-(4-ethoxyphenyl)-2-phenyl-3-(2-thienyl)dihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(3H,5H)-dione
5-(4-ethoxyphenyl)-2-phenyl-3-(thiophen-2-yl)dihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione
5-(4-ethoxyphenyl)-2-phenyl-3-(thiophen-2-yl)dihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione
5-(4-ethoxyphenyl)-2-phenyl-3-(thiophen-2-yl)-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

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

BAS 03571308 [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: 659.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.1±3.0 kJ/mol
Flash Point: 352.8±34.3 °C
Index of Refraction: 1.646
Molar Refractivity: 113.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 152.39
ACD/KOC (pH 5.5): 1271.07
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 152.39
ACD/KOC (pH 7.4): 1271.08
Polar Surface Area: 87 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 311.7±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-014  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  4.6
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.670E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -10.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8074
   Biowin2 (Non-Linear Model)     :   0.7475
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2338  (months      )
   Biowin4 (Primary Survey Model) :   3.3231  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1800
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1455
 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):  1.6E-009 Pa (1.2E-011 mm Hg)
  Log Koa (Koawin est  ): 13.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E+003 
       Octanol/air (Koa) model:  18.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.7588 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.274 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    :  1.842E+005
      Log Koc:  5.265 

 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 = 1.731 (BCF = 53.78)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.522E+009  hours   (1.051E+008 days)
    Half-Life from Model Lake : 2.752E+010  hours   (1.146E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       0.0541          2.55         1000       
   Water     13.9            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.513           1.3e+004     0          
     Persistence Time: 1.77e+003 hr

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