ChemSpider 2D Image | N-Methylthalidomide | C14H12N2O4

N-Methylthalidomide

  • Molecular FormulaC14H12N2O4
  • Average mass272.256 Da
  • Monoisotopic mass272.079712 Da
  • ChemSpider ID91432

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-(1-methyl-2,6-dioxo-3-piperidinyl)- [ACD/Index Name]
2-(1-Methyl-2,6-dioxo-3-piperidinyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(1-Methyl-2,6-dioxo-3-piperidinyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(1-Méthyl-2,6-dioxo-3-pipéridinyl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
42472-93-5 [RN]
N-Methylthalidomide
1H-Isoindole-1,3 (2H)-dione, 2-(1-methyl-2,6-dioxo-3-piperidinyl)-
1H-Isoindole-1,3(2H)-dione, 2-(1-methyl-2,6-dioxo-3-piperidinyl)- (9CI)
2-(1-METHYL-2,6-DIOXOPIPERIDIN-3-YL)-1H-ISOINDOLE-1,3(2H)-DIONE
2-Phthalimido-N-methyl glutarimide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

M6CK011QXD [DBID]
UNII:M6CK011QXD [DBID]
BRN 0429265 [DBID]
NSC 527979 [DBID]
NSC527979 [DBID]
WU-313 [DBID]
WU-420 [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: 477.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 232.0±19.1 °C
Index of Refraction: 1.640
Molar Refractivity: 67.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 3.90
ACD/KOC (pH 5.5): 92.18
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 3.90
ACD/KOC (pH 7.4): 92.18
Polar Surface Area: 75 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 67.2±3.0 dyne/cm
Molar Volume: 186.7±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) =  -0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.59E-013  (Modified Grain method)
    Subcooled liquid VP: 2.41E-010 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):  916
       log Kow used: -0.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4013.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.359E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.03  (KowWin est)
  Log Kaw used:  -13.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6179
   Biowin2 (Non-Linear Model)     :   0.2979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5975  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4549  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0127
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1742
 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):  3.21E-008 Pa (2.41E-010 mm Hg)
  Log Koa (Koawin est  ): 13.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  93.4 
       Octanol/air (Koa) model:  19.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.7121 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.390 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    :  25.97
      Log Koc:  1.414 

 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: -0.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.414E+012  hours   (1.422E+011 days)
    Half-Life from Model Lake : 3.724E+013  hours   (1.552E+012 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       2.45e-005       4.78         1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 981 hr

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