ChemSpider 2D Image | 2-(4-Chlorophenyl)-3-[4-(dimethylamino)phenyl]dihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione | C19H18ClN3O3

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

  • Molecular FormulaC19H18ClN3O3
  • Average mass371.818 Da
  • Monoisotopic mass371.103668 Da
  • ChemSpider ID2191176

More details:






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

2-(4-Chlorophenyl)-3-[4-(dimethylamino)phenyl]dihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione [ACD/IUPAC Name]
2-(4-Chlorophényl)-3-[4-(diméthylamino)phényl]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]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- [ACD/Index Name]
2-(4-chlorophenyl)-3-(4-(dimethylamino)phenyl)dihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione
2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3a,6a-dihydro-3H-pyrrol[3,4-d]isoxazole-4,6-quinone
2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]dihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(3H,5H)-dione
474092-42-7 [RN]
6-[4-(dimethylamino)phenyl]-5-(4-chlorophenyl)-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 04357963 [DBID]
MLS000114348 [DBID]
SMR000091752 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.639
Molar Refractivity: 98.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 56.62
ACD/KOC (pH 5.5): 592.22
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 68.47
ACD/KOC (pH 7.4): 716.14
Polar Surface Area: 62 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 272.4±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-014  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  28.74
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.512 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.690E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -11.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1828
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9161  (months      )
   Biowin4 (Primary Survey Model) :   2.8579  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3910
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4516
 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):  2.56E-009 Pa (1.92E-011 mm Hg)
  Log Koa (Koawin est  ): 14.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+003 
       Octanol/air (Koa) model:  89.5 
   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 = 256.3397 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 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    :  2.969E+004
      Log Koc:  4.473 

 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 = 1.284 (BCF = 19.25)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.427E+010  hours   (1.845E+009 days)
    Half-Life from Model Lake :  4.83E+011  hours   (2.012E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.00897         1            1000       
   Water     15.3            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 2.03e+003 hr




                    

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