ChemSpider 2D Image | 2-(3-Methyl-butyl)-5-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)-isoindole-1,3-dione | C21H18N2O4

2-(3-Methyl-butyl)-5-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)-isoindole-1,3-dione

  • Molecular FormulaC21H18N2O4
  • Average mass362.379 Da
  • Monoisotopic mass362.126648 Da
  • ChemSpider ID883905

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

1H-Isoindole-1,3(2H)-dione, 2-(3-methylbutyl)-5-(4-oxo-4H-3,1-benzoxazin-2-yl)- [ACD/Index Name]
2-(3-Methylbutyl)-5-(4-oxo-4H-3,1-benzoxazin-2-yl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(3-Methylbutyl)-5-(4-oxo-4H-3,1-benzoxazin-2-yl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(3-Méthylbutyl)-5-(4-oxo-4H-3,1-benzoxazin-2-yl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(3-Methyl-butyl)-5-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)-isoindole-1,3-dione
2-(3-methylbutyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
2-isopentyl-5-(4-oxo-4H-3,1-benzoxazin-2-yl)-1H-isoindole-1,3(2H)-dione
354120-42-6 [RN]
AC1LJKOW
AGN-PC-0JZJAT
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-979/14306004 [DBID]
ChemDiv2_004152 [DBID]
MLS000595379 [DBID]
SMR000149902 [DBID]
ZINC00692325 [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: 519.1±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 267.8±24.3 °C
    Index of Refraction: 1.665
    Molar Refractivity: 99.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.08
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 525.08
    ACD/KOC (pH 5.5): 3081.29
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 525.12
    ACD/KOC (pH 7.4): 3081.53
    Polar Surface Area: 76 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 51.9±7.0 dyne/cm
    Molar Volume: 268.6±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.52E-014  (Modified Grain method)
    Subcooled liquid VP: 3.27E-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):  5.905
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.64769 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.072E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -9.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7492
   Biowin2 (Non-Linear Model)     :   0.8746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5386  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5539  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0843
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0669
 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):  4.36E-009 Pa (3.27E-011 mm Hg)
  Log Koa (Koawin est  ): 13.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  688 
       Octanol/air (Koa) model:  6.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6135 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.823 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    :  4757
      Log Koc:  3.677 

 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 = 1.956 (BCF = 90.37)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.083E+008  hours   (1.701E+007 days)
    Half-Life from Model Lake : 4.454E+009  hours   (1.856E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.191           9.65         1000       
   Water     14.9            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.96            8.1e+003     0          
     Persistence Time: 1.34e+003 hr

    Click to predict properties on the Chemicalize site


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