ChemSpider 2D Image | J344NHC6VB | C13H10N2O5

J344NHC6VB

  • Molecular FormulaC13H10N2O5
  • Average mass274.229 Da
  • Monoisotopic mass274.058960 Da
  • ChemSpider ID9952769

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-(2,6-dioxo-3-piperidinyl)-4-hydroxy- [ACD/Index Name]
2-(2,6-Dioxo-3-piperidinyl)-4-hydroxy-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(2,6-Dioxo-3-piperidinyl)-4-hydroxy-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(2,6-Dioxo-3-pipéridinyl)-4-hydroxy-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione
4-HYDROXY THALIDOMIDE
5054-59-1 [RN]
J344NHC6VB
UNII:J344NHC6VB
2-(2,6-dioxopiperidin-3-yl)-4-hydroxy-2,3-dihydro-1H-isoindole-1,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-676/41575163 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 568.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±3.0 kJ/mol
    Flash Point: 297.5±28.7 °C
    Index of Refraction: 1.679
    Molar Refractivity: 64.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.20
    ACD/LogD (pH 5.5): 0.38
    ACD/BCF (pH 5.5): 1.13
    ACD/KOC (pH 5.5): 37.42
    ACD/LogD (pH 7.4): -0.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.98
    Polar Surface Area: 104 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 81.9±3.0 dyne/cm
    Molar Volume: 170.1±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) =  0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.46E-017  (Modified Grain method)
    Subcooled liquid VP: 6.73E-014 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):  2868
       log Kow used: 0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5729e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.386E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.06  (KowWin est)
  Log Kaw used:  -15.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7328
   Biowin2 (Non-Linear Model)     :   0.5058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6495  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4918  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0371
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4299
 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):  8.97E-012 Pa (6.73E-014 mm Hg)
  Log Koa (Koawin est  ): 15.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34E+005 
       Octanol/air (Koa) model:  408 
   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 =  55.8509 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.298 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  33.86
      Log Koc:  1.530 

 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: 0.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.737E+013  hours   (2.39E+012 days)
    Half-Life from Model Lake : 6.259E+014  hours   (2.608E+013 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       0.00647         4.6          1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 971 hr

    Click to predict properties on the Chemicalize site


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