ChemSpider 2D Image | 1-[3-(4-Oxo-4H-3,1-benzoxazin-2-yl)phenyl]-2,5-pyrrolidinedione | C18H12N2O4

1-[3-(4-Oxo-4H-3,1-benzoxazin-2-yl)phenyl]-2,5-pyrrolidinedione

  • Molecular FormulaC18H12N2O4
  • Average mass320.299 Da
  • Monoisotopic mass320.079712 Da
  • ChemSpider ID652282

More details:

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

1-[3-(4-Oxo-4H-3,1-benzoxazin-2-yl)phenyl]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-[3-(4-Oxo-4H-3,1-benzoxazin-2-yl)phenyl]-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-[3-(4-Oxo-4H-3,1-benzoxazin-2-yl)phényl]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-[3-(4-Oxo-4H-benzo[d][1,3]oxazin-2-yl)-phenyl]-pyrrolidine-2,5-dione
2,5-Pyrrolidinedione, 1-[3-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]- [ACD/Index Name]
294891-82-0 [RN]
1-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]pyrrolidine-2,5-dione
1-[3-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]pyrrolidine-2,5-dione

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

BAS 00844358 [DBID]
ZINC00188978 [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: 596.6±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 314.6±24.3 °C
Index of Refraction: 1.704
Molar Refractivity: 86.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.57
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.39
ACD/KOC (pH 5.5): 100.28
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.39
ACD/KOC (pH 7.4): 100.30
Polar Surface Area: 76 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 60.8±7.0 dyne/cm
Molar Volume: 222.1±7.0 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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-013  (Modified Grain method)
    Subcooled liquid VP: 1.53E-010 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):  303.5
       log Kow used: 0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.588 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.874E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -9.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7692
   Biowin2 (Non-Linear Model)     :   0.9269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6315  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6146  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2082
   Biowin6 (MITI Non-Linear Model):   0.0552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0045
 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):  2.04E-008 Pa (1.53E-010 mm Hg)
  Log Koa (Koawin est  ): 9.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  147 
       Octanol/air (Koa) model:  0.00191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.9710 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.015 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    :  1258
      Log Koc:  3.100 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.055E+008  hours   (8.561E+006 days)
    Half-Life from Model Lake : 2.241E+009  hours   (9.339E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.247           8.03         1000       
   Water     48.3            900          1000       
   Soil      51.3            1.8e+003     1000       
   Sediment  0.0943          8.1e+003     0          
     Persistence Time: 775 hr

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