ChemSpider 2D Image | 2-CYCLOHEXYL-5-(4-OXO-3,1-BENZOXAZIN-2-YL)ISOINDOLE-1,3-DIONE | C22H18N2O4

2-CYCLOHEXYL-5-(4-OXO-3,1-BENZOXAZIN-2-YL)ISOINDOLE-1,3-DIONE

  • Molecular FormulaC22H18N2O4
  • Average mass374.389 Da
  • Monoisotopic mass374.126648 Da
  • ChemSpider ID543999

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-cyclohexyl-5-(4-oxo-4H-3,1-benzoxazin-2-yl)- [ACD/Index Name]
2-CYCLOHEXYL-5-(4-OXO-3,1-BENZOXAZIN-2-YL)ISOINDOLE-1,3-DIONE
2-Cyclohexyl-5-(4-oxo-4H-3,1-benzoxazin-2-yl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-Cyclohexyl-5-(4-oxo-4H-3,1-benzoxazin-2-yl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-Cyclohexyl-5-(4-oxo-4H-3,1-benzoxazin-2-yl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-cyclohexyl-5-(4-oxo-4H-3,1-benzoxazin-2-yl)-2,3-dihydro-1H-isoindole-1,3-dione
2-Cyclohexyl-5-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)-isoindole-1,3-dione
294892-55-0 [RN]
LGRRLFUFYLNTKJ-UHFFFAOYSA-N

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

AN-979/14070010 [DBID]
BIM-0044934.P001 [DBID]
CBMicro_045020 [DBID]
EU-0005778 [DBID]
ZINC01010562 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 552.8±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 288.1±24.3 °C
Index of Refraction: 1.723
Molar Refractivity: 102.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 382.94
ACD/KOC (pH 5.5): 2458.10
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 382.97
ACD/KOC (pH 7.4): 2458.29
Polar Surface Area: 76 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 60.7±7.0 dyne/cm
Molar Volume: 257.8±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-014  (Modified Grain method)
    Subcooled liquid VP: 7.77E-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):  2.369
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77257 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.703E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -10.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7435
   Biowin2 (Non-Linear Model)     :   0.8547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5120  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5365  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1106
   Biowin6 (MITI Non-Linear Model):   0.0190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2207
 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):  1.04E-009 Pa (7.77E-012 mm Hg)
  Log Koa (Koawin est  ): 14.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9E+003 
       Octanol/air (Koa) model:  25.4 
   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 =  36.8684 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.481 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    :  2189
      Log Koc:  3.340 

 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 = 2.248 (BCF = 176.9)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.08E+008  hours   (2.95E+007 days)
    Half-Life from Model Lake : 7.724E+009  hours   (3.218E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.178           6.96         1000       
   Water     15.1            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  2.4             8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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