ChemSpider 2D Image | Zopiclone | C17H17ClN6O3

Zopiclone

  • Molecular FormulaC17H17ClN6O3
  • Average mass388.808 Da
  • Monoisotopic mass388.105072 Da
  • ChemSpider ID5533

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(±)-Zopiclone
(±)-Zopiclone
(±)-Zopiclone
1-Piperazinecarboxylic acid, 4-methyl-, 6-(5-chloro-2-pyridinyl)-6,7-dihydro-7-oxo-5H-pyrrolo[3,4-b]pyrazin-5-yl ester [ACD/Index Name]
256-138-9 [EINECS]
27267 R.P.
43200-80-2 [RN]
4-Méthyl-1-pipérazinecarboxylate de 6-(5-chloro-2-pyridinyl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yle [French] [ACD/IUPAC Name]
6-(5-Chlor-2-pyridinyl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl-4-methyl-1-piperazincarboxylat [German] [ACD/IUPAC Name]
6-(5-Chloro-2-pyridinyl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methyl-1-piperazinecarboxylate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0768704 [DBID]
D01372 [DBID]
EU-0101270 [DBID]
nchembio747-comp16 [DBID]
RP 27267 [DBID]
RP-27267 [DBID]
Z4900_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      3156 (estimated with error: 89) NIST Spectra mainlib_335207, mainlib_335084, replib_247516
      3051 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Start T: 250 C; CAS no: 43200802; Active phase: Ultra-1; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Ahrens, B.; Schutz, H.; Seno, H.; Weiler, G., Screening, identification and determination of the two new hypnotics zolpidem and zopiclone, Arzneim. Forsch., 44(7), 1994, 799-802.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      3084.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 320 C; End time: 5 min; Start time: 0.5 min; CAS no: 43200802; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Song, S.M.; Marriott, P.; Wynne, P., Comprehensive two-dimensional gas chromatography-quadrupole mass spectrometric analysis of drugs, J. Chromatogr. A, 1058, 2004, 223-232.) NIST Spectra nist ri
      3062.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 100 0C (0.4 min) ^ 25 0C/min -> 200 0C ^ 10 0C/min -> 290 0C (10 min); CAS no: 43200802; Active phase: HG-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Kontinen, I.; Nokua, J.; Ojanpera, I.; Vuori, E., Precise gas chromatography with retention time locking in comprehensive toxicological screening for drugs in blood, J. Chromatogr. B, 788, 2003, 243-250.) NIST Spectra nist ri
      3090.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 70 0C (0.7 min) ^ 20 0C/min -> 140 0C ^ 10 0C/min -> 290 0C (9.5 min); CAS no: 43200802; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Ojanpera, I.; Vartiovaara, J.; Vuori, E.; Sunila, P., The advantage of dual-column approach and retention indices combined with refined reporting in gas chromatographic drug screening, J. Hi. Res. Chromatogr., 19, 1996, 313-321.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 580.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.0±30.1 °C
Index of Refraction: 1.688
Molar Refractivity: 96.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.33
ACD/LogD (pH 5.5): -0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.13
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.49
ACD/KOC (pH 7.4): 44.02
Polar Surface Area: 92 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 86.1±5.0 dyne/cm
Molar Volume: 252.3±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.74E-011  (Modified Grain method)
    MP  (exp database):  178 deg C
    Subcooled liquid VP: 3.79E-009 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):  174.7
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39124 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.852E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -17.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3099
   Biowin2 (Non-Linear Model)     :   0.0091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5634  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2138  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3629
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5715
 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):  5.05E-007 Pa (3.79E-009 mm Hg)
  Log Koa (Koawin est  ): 18.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.94 
       Octanol/air (Koa) model:  1.81E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.1852 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.957 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  701.1
      Log Koc:  2.846 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.381E-015  L/mol-sec
  Kb Half-Life at pH 8: 4.081E+012  years  
  Kb Half-Life at pH 7: 4.081E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.484 (BCF = 3.046)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.004E+016  hours   (4.183E+014 days)
    Half-Life from Model Lake : 1.095E+017  hours   (4.563E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       6.74e-011       1.91         1000       
   Water     36.3            4.32e+003    1000       
   Soil      63.6            8.64e+003    1000       
   Sediment  0.0972          3.89e+004    0          
     Persistence Time: 2.12e+003 hr




                    

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