ChemSpider 2D Image | dimiracetam | C6H8N2O2

dimiracetam

  • Molecular FormulaC6H8N2O2
  • Average mass140.140 Da
  • Monoisotopic mass140.058578 Da
  • ChemSpider ID59358

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

(±)-Dihydro-1H-pyrrolo[1,2-a]imidazole-2,5(3H,6H)-dione
126100-97-8 [RN]
1H-Pyrrolo(1,2-a)imidazole-2,5(3H,6H)-dione, dihydro-
1H-Pyrrolo[1,2-a]imidazole-2,5(3H,6H)-dione, dihydro- [ACD/Index Name]
4AW7F70MZO
Dihydro-1H-pyrrolo[1,2-a]imidazol-2,5(3H,6H)-dion [German] [ACD/IUPAC Name]
Dihydro-1H-pyrrolo[1,2-a]imidazole-2,5(3H,6H)-dione [ACD/IUPAC Name]
Dihydro-1H-pyrrolo[1,2-a]imidazole-2,5(3H,6H)-dione [French] [ACD/IUPAC Name]
dimiracetam [INN]
Dimiracetam, (R)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7033 [DBID]
4C473W5500 [DBID]
7W3A3UKF2E [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: 460.5±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 232.3±25.7 °C
    Index of Refraction: 1.586
    Molar Refractivity: 33.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -3.31
    ACD/LogD (pH 5.5): -1.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.99
    ACD/LogD (pH 7.4): -1.65
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.99
    Polar Surface Area: 49 Å2
    Polarizability: 13.3±0.5 10-24cm3
    Surface Tension: 56.9±5.0 dyne/cm
    Molar Volume: 99.8±5.0 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) =  -2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-006  (Modified Grain method)
    Subcooled liquid VP: 8.94E-005 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):  3.862e+005
       log Kow used: -2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.070E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.31  (KowWin est)
  Log Kaw used:  -5.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1011
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7811  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0564  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6201
   Biowin6 (MITI Non-Linear Model):   0.6967
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6203
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0119 Pa (8.94E-005 mm Hg)
  Log Koa (Koawin est  ): 3.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000252 
       Octanol/air (Koa) model:  8.43E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00901 
       Mackay model           :  0.0197 
       Octanol/air (Koa) model:  6.75E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.1869 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.63
      Log Koc:  1.165 

 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: -2.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.986E+004  hours   (827.5 days)
    Half-Life from Model Lake : 2.168E+005  hours   (9032 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.46            7.74         1000       
   Water     43              360          1000       
   Soil      56.5            720          1000       
   Sediment  0.0786          3.24e+003    0          
     Persistence Time: 443 hr

    Click to predict properties on the Chemicalize site


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