ChemSpider 2D Image | MFCD00429499 | C15H11NO3

MFCD00429499

  • Molecular FormulaC15H11NO3
  • Average mass253.253 Da
  • Monoisotopic mass253.073898 Da
  • ChemSpider ID219569

More details:






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

1,3-Isoindolinedione, 2-(4-methoxyphenyl)
1H-Isoindole-1,3(2H)-dione, 2-(4-methoxyphenyl)- [ACD/Index Name]
2-(4-Methoxyphenyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole-1,3-dione
2-(4-methoxyphenyl)isoindole-1,3-dione
2-(4-Methoxy-phenyl)-isoindole-1,3-dione
2142-04-3 [RN]
MFCD00429499
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

03.04.2142 [DBID]
BAS 00084776 [DBID]
NSC70407 [DBID]
ZINC00134052 [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: 443.1±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 221.8±29.3 °C
Index of Refraction: 1.640
Molar Refractivity: 68.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.60
ACD/KOC (pH 5.5): 282.10
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.60
ACD/KOC (pH 7.4): 282.11
Polar Surface Area: 47 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 190.8±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-009  (Modified Grain method)
    Subcooled liquid VP: 1.74E-007 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):  373.8
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3356 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.362E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -6.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7589
   Biowin2 (Non-Linear Model)     :   0.8403
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5814  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5595  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2201
   Biowin6 (MITI Non-Linear Model):   0.0771
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1711
 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):  2.32E-005 Pa (1.74E-007 mm Hg)
  Log Koa (Koawin est  ): 8.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.000238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.824 
       Mackay model           :  0.912 
       Octanol/air (Koa) model:  0.0187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8280 E-12 cm3/molecule-sec
      Half-Life =     0.834 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.006 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.76
      Log Koc:  1.706 

 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 = 0.908 (BCF = 8.088)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.996E+005  hours   (1.248E+004 days)
    Half-Life from Model Lake : 3.268E+006  hours   (1.362E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.147           20           1000       
   Water     22.7            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.0977          8.1e+003     0          
     Persistence Time: 1.31e+003 hr




                    

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