ChemSpider 2D Image | 2-(4-Chlorophenyl)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)dihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione | C26H24ClN3O4

2-(4-Chlorophenyl)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)dihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione

  • Molecular FormulaC26H24ClN3O4
  • Average mass477.940 Da
  • Monoisotopic mass477.145538 Da
  • ChemSpider ID2191393

More details:

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

2-(4-Chlorophenyl)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)dihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione [ACD/IUPAC Name]
2-(4-Chlorophényl)-3-[4-(diméthylamino)phényl]-5-(4-méthoxyphényl)dihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)dihydro-2H-pyrrolo[3,4-d][1,2]oxazol-4,6(3H,5H)-dion [German] [ACD/IUPAC Name]
2H-Pyrrolo[3,4-d]isoxazole-4,6(3H,5H)-dione, 2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]dihydro-5-(4-methoxyphenyl)- [ACD/Index Name]
2-(4-chlorophenyl)-3-(4-(dimethylamino)phenyl)-5-(4-methoxyphenyl)dihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione
2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)dihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(3H,5H)-dione
6-[4-(dimethylamino)phenyl]-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-2,4,5,6,3a,6a-hexahydro-4-oxa-2,5-diazapentalene-1,3-dione

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

BAS 04881452 [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: 702.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.8±3.0 kJ/mol
Flash Point: 378.5±35.7 °C
Index of Refraction: 1.648
Molar Refractivity: 129.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 588.15
ACD/KOC (pH 5.5): 3131.66
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 736.89
ACD/KOC (pH 7.4): 3923.62
Polar Surface Area: 62 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 355.6±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-015  (Modified Grain method)
    Subcooled liquid VP: 1.36E-012 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):  0.7309
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00092182 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.78E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.325E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -12.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2642
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6234  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7819  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4782
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7349
 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):  1.81E-010 Pa (1.36E-012 mm Hg)
  Log Koa (Koawin est  ): 16.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+004 
       Octanol/air (Koa) model:  3.61E+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 = 251.6693 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.510 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    :  8.318E+005
      Log Koc:  5.920 

 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 = 2.124 (BCF = 133)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  7.78E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.645E+011  hours   (6.855E+009 days)
    Half-Life from Model Lake : 1.795E+012  hours   (7.478E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.00678         1.02         1000       
   Water     6.07            4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  1.06            3.89e+004    0          
     Persistence Time: 5.21e+003 hr

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