ChemSpider 2D Image | 5-(4-Ethoxyphenyl)-3-(4-nitrophenyl)-2-phenyldihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione | C25H21N3O6

5-(4-Ethoxyphenyl)-3-(4-nitrophenyl)-2-phenyldihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione

  • Molecular FormulaC25H21N3O6
  • Average mass459.451 Da
  • Monoisotopic mass459.143036 Da
  • ChemSpider ID2148796

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-3-(4-nitrophenyl)-2-phenyl- [ACD/Index Name]
5-(4-Ethoxyphenyl)-3-(4-nitrophenyl)-2-phenyldihydro-2H-pyrrolo[3,4-d][1,2]oxazol-4,6(3H,5H)-dion [German] [ACD/IUPAC Name]
5-(4-Ethoxyphenyl)-3-(4-nitrophenyl)-2-phenyldihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione [ACD/IUPAC Name]
5-(4-Éthoxyphényl)-3-(4-nitrophényl)-2-phényldihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione [French] [ACD/IUPAC Name]
2-(4-ethoxyphenyl)-6-(4-nitrophenyl)-5-phenyl-2,4,5,6,3a,6a-hexahydro-4-oxa-2,5-diazapentalene-1,3-dione
3(2H)-PHENANTHRONE,1,4,4AA,9,10,10AB-HEXAHYDRO-2A-ISOBUTYL-7-METHOXY- (8CI)
5-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2-phenyldihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(3H,5H)-dione
5-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2-phenyldihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione
5-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2-phenyl-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
5868-99-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0079361 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 711.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.1±3.0 kJ/mol
Flash Point: 384.3±35.7 °C
Index of Refraction: 1.646
Molar Refractivity: 121.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 291.51
ACD/KOC (pH 5.5): 2022.12
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 291.51
ACD/KOC (pH 7.4): 2022.13
Polar Surface Area: 105 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 334.0±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  679.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.37E-016  (Modified Grain method)
    Subcooled liquid VP: 5.72E-013 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):  1.071
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0035762 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.031E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -12.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4838
   Biowin2 (Non-Linear Model)     :   0.1217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9781  (months      )
   Biowin4 (Primary Survey Model) :   3.1585  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4753
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1640
 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):  7.63E-011 Pa (5.72E-013 mm Hg)
  Log Koa (Koawin est  ): 15.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E+004 
       Octanol/air (Koa) model:  2.45E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.7273 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.630 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    :  3.919E+005
      Log Koc:  5.593 

 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 = 1.729 (BCF = 53.55)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.627E+011  hours   (1.511E+010 days)
    Half-Life from Model Lake : 3.957E+012  hours   (1.649E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.0338          3.26         1000       
   Water     12              1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  0.431           1.3e+004     0          
     Persistence Time: 2.16e+003 hr

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