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ChemSpider 2D Image | MFCD00443378 | C14H9NO3

MFCD00443378

  • Molecular FormulaC14H9NO3
  • Average mass239.226 Da
  • Monoisotopic mass239.058243 Da
  • ChemSpider ID207358

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-(2-hydroxyphenyl)- [ACD/Index Name]
2-(2-Hydroxyphenyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(2-Hydroxyphenyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(2-Hydroxyphényl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(2-Hydroxyphenyl)isoindoline-1,3-dione
6307-13-7 [RN]
MFCD00443378
N-(o-hydroxyphenyl)phthalimide
Phthalimide, N-(O-hydroxy-phenyl)-
2-(2-hydroxyphenyl)-2,3-dihydro-1H-isoindole-1,3-dione
More...

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

AIDS077396 [DBID]
AIDS-077396 [DBID]
CBDivE_003998 [DBID]
EU-0060300 [DBID]
NSC41070 [DBID]
ZINC00148440 [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: 428.1±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±3.0 kJ/mol
    Flash Point: 212.7±29.3 °C
    Index of Refraction: 1.702
    Molar Refractivity: 64.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 5.91
    ACD/KOC (pH 5.5): 124.15
    ACD/LogD (pH 7.4): 1.30
    ACD/BCF (pH 7.4): 5.67
    ACD/KOC (pH 7.4): 119.06
    Polar Surface Area: 58 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 70.2±3.0 dyne/cm
    Molar Volume: 165.2±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-010  (Modified Grain method)
    Subcooled liquid VP: 1.32E-008 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):  1422
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  133.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.830E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -9.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7495
   Biowin2 (Non-Linear Model)     :   0.6272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7269  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1304
   Biowin6 (MITI Non-Linear Model):   0.0506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1534
 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):  1.76E-006 Pa (1.32E-008 mm Hg)
  Log Koa (Koawin est  ): 11.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7 
       Octanol/air (Koa) model:  0.0347 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.735 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3233 E-12 cm3/molecule-sec
      Half-Life =     0.584 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.005 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  117.9
      Log Koc:  2.072 

 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 = 0.454 (BCF = 2.847)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.652E+008  hours   (6.885E+006 days)
    Half-Life from Model Lake : 1.803E+009  hours   (7.511E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.00567         14           1000       
   Water     32.9            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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