ChemSpider 2D Image | TI4925000 | C13H10N2O4

TI4925000

  • Molecular FormulaC13H10N2O4
  • Average mass258.229 Da
  • Monoisotopic mass258.064056 Da
  • ChemSpider ID68301

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(+)-Thalidomide
(R)-thalidomide
1H-Isoindole-1,3(2H)-dione, 2-(2,6-dioxo-3-piperidinyl)-, (R)-
1H-Isoindole-1,3(2H)-dione, 2-(2,6-dioxo-3-piperidinyl)-, (R)- (9CI)
1H-Isoindole-1,3(2H)-dione, 2-[(3R)-2,6-dioxo-3-piperidinyl]- [ACD/Index Name]
2-[(3R)-2,6-Dioxo-3-piperidinyl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[(3R)-2,6-Dioxo-3-piperidinyl]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[(3R)-2,6-Dioxo-3-pipéridinyl]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2614-06-4 [RN]
D-Thalidomide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

QN61H68KLK [DBID]
NSC 91729 [DBID]
UNII:QN61H68KLK [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: 509.7±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 262.1±28.2 °C
    Index of Refraction: 1.646
    Molar Refractivity: 62.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.54
    ACD/LogD (pH 5.5): 0.48
    ACD/BCF (pH 5.5): 1.37
    ACD/KOC (pH 5.5): 43.55
    ACD/LogD (pH 7.4): 0.48
    ACD/BCF (pH 7.4): 1.37
    ACD/KOC (pH 7.4): 43.53
    Polar Surface Area: 84 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 69.9±3.0 dyne/cm
    Molar Volume: 171.7±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) =  -0.24
    Log Kow (Exper. database match) =  0.33
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-014  (Modified Grain method)
    MP  (exp database):  270 deg C
    Subcooled liquid VP: 1.01E-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):  544.8
       log Kow used: 0.33 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  545 mg/L (25 deg C)
        Exper. Ref:  BUDAVARI,S ET AL. (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11836 mg/L
    Wat Sol (Exper. database match) =  545.00
       Exper. Ref:  BUDAVARI,S ET AL. (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.279E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (exp database)
  Log Kaw used:  -14.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6246
   Biowin2 (Non-Linear Model)     :   0.3411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6285  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4752  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0287
   Biowin6 (MITI Non-Linear Model):   0.0162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2538
 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):  1.35E-009 Pa (1.01E-011 mm Hg)
  Log Koa (Koawin est  ): 14.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+003 
       Octanol/air (Koa) model:  99.5 
   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 =  43.6545 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.940 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    :  20.48
      Log Koc:  1.311 

 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: 0.33 (expkow database)

 Volatilization from Water:
    Henry LC:  1.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.293E+012  hours   (3.039E+011 days)
    Half-Life from Model Lake : 7.957E+013  hours   (3.315E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.000264        5.88         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 991 hr

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