ChemSpider 2D Image | carisoprodol | C12H24N2O4

carisoprodol

  • Molecular FormulaC12H24N2O4
  • Average mass260.330 Da
  • Monoisotopic mass260.173615 Da
  • ChemSpider ID2478

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(1-méthyléthyl)carbamate de 2-[(carbamoyloxy)méthyl]-2-méthylpentyle [French]
2-[(carbamoyloxy)methyl]-2-methylpentyl (1-methylethyl)carbamate
2-[(carbamoyloxy)methyl]-2-methylpentyl (1-methylethyl)carbamate (non-preferred name)
2-[(Carbamoyloxy)methyl]-2-methylpentyl isopropylcarbamate [ACD/IUPAC Name]
2-[(carbamoyloxy)methyl]-2-methylpentyl propan-2-ylcarbamate (non-preferred name)
2-[(Carbamoyloxy)methyl]-2-methylpentyl-(1-methylethyl)carbamat [German]
2-[(Carbamoyloxy)methyl]-2-methylpentyl-isopropylcarbamat [German] [ACD/IUPAC Name]
2-{[(aminocarbonyl)oxy]methyl}-2-methylpentyl isopropylcarbamate
201-118-7 [EINECS]
21925K482H
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1791537 [DBID]
C07927 [DBID]
C8759_SIGMA [DBID]
CB 8019 [DBID]
CCRIS 4764 [DBID]
CT4GH6T56G [DBID]
D00768 [DBID]
DivK1c_000816 [DBID]
EU-0100319 [DBID]
HSDB 3021 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      WHITE POWDER NIH Clinical Collection [SMR000058433]
    • Safety:

      GHS07 Biosynth W-104280
      H302 Biosynth W-104280
      M03BA02 Wikidata Q416905
      Warning Biosynth W-104280
    • Target Organs:

      GABAR TargetMol T1074
    • Chemical Class:

      A carbamate ester that is the mono-<element>N</element>-isopropyl derivative of meprobamate (which is a significant metabolite). Carisoprodol interrupts neuronal communication within the reticular fo rmation and spinal cord, resulting in sedation and alteration in pain perception. It is used as a muscle relaxant in the symptomatic treatment of musculoskeletal conditions associated with painful mus cle spasm. ChEBI CHEBI:3419
    • Compound Source:

      synthetic Microsource [01500162]
    • Bio Activity:

      Carisoprodol is a centrally acting skeletal muscle relaxant of the carbamate class and produces all the effects associated with barbiturate receptor ligands. MedChem Express HY-B1380, http://www.medchemexpress.com/Pempidine.html
      GABAR TargetMol T1074
      Neuroscience TargetMol T1074
      Others MedChem Express HY-B1380
  • Gas Chromatography
    • Retention Index (Kovats):

      1842 (estimated with error: 89) NIST Spectra mainlib_352154, replib_27908, replib_379524, replib_246484
      1850 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 250 C; CAS no: 78444; Active phase: SPB-1; Carrier gas: He; Data type: Kovats RI; Authors: Lora-Tamayo, C.; Rams, M.A.; Chacon, J.M.R., Gas Chromatographic Data for 187 Nitrogen- or Phosphorus-Containing Drugs and Metabolites of Toxicological Interest Analysed on Methyl Silicone Capillary Columns, J. Chromatogr., 374, 1986, 73-85.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1841 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 10 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 130 C; End T: 230 C; CAS no: 78444; Active phase: DB-1; Carrier gas: He; Phase thickness: 2.65 um; Data type: Normal alkane RI; Authors: Anderson, W.H.; Fuller, D.C., A simplified procedure for the isolation, characterization, and identification of weak acid and neutral drugs from whole blood, J. Anal. Toxicol., 11, 1987, 198-204.) NIST Spectra nist ri
      1830 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 78444; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1873.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 110 C; End T: 290 C; End time: 6.5 min; Start time: 1 min; CAS no: 78444; Active phase: Ultra-2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Watts, V.W.; Simonick, T.F., A retention index library for commonly encountered drugs and metabolites using tri-n-alkylamines as reference compounds, nitrogen-phosphorus detectors, and dual capillary chromatography, J. Anal. Toxicol., 11, 1987, 210-214.) NIST Spectra nist ri
    • Retention Index (Linear):

      1861 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.75 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 160 C; End T: 280 C; End time: 12 min; CAS no: 78444; Active phase: SPB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Linear RI; Authors: Christ, D.W.; Noomano, P.; Rosas, M.; Rhone, D., Retention indices by wide-bore capillary gas chromatography with nitrogen-phosphorus detection, J. Anal. Toxicol., 12, 1988, 84-88.) NIST Spectra nist ri
      1847 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 78444; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Ballantyne, D.J.; Peel, H.W., Condierations in developing a data base for drugs on a DBI capillary column, J. Can. Soc. Forensic Sci., 17(2), 1984, 41-49., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 78444; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W.; Ballantyne, D.J., Use of Dual-Column Fused-Silica Capillary Gas Chromatography in Combination with Detector Response Factors for Analytical Toxicology., J. Chromatogr., 341, 1985, 81-88.) NIST Spectra nist ri
      1855 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 78444; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri
      1906.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 78444; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 423.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 209.9±24.0 °C
Index of Refraction: 1.466
Molar Refractivity: 68.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.37
ACD/KOC (pH 5.5): 268.57
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.37
ACD/KOC (pH 7.4): 268.57
Polar Surface Area: 91 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 246.5±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000301  (Modified Grain method)
    MP  (exp database):  92 deg C
    Subcooled liquid VP: 0.00134 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):  201
       log Kow used: 2.36 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  300 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1162.2 mg/L
    Wat Sol (Exper. database match) =  300.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.130E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -7.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5988
   Biowin2 (Non-Linear Model)     :   0.4031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3183  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0669
   Biowin6 (MITI Non-Linear Model):   0.1133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1217
 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):  0.179 Pa (0.00134 mm Hg)
  Log Koa (Koawin est  ): 9.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E-005 
       Octanol/air (Koa) model:  0.00193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000606 
       Mackay model           :  0.00134 
       Octanol/air (Koa) model:  0.134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2097 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.752 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  717.9
      Log Koc:  2.856 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.095E-005  L/mol-sec
  Kb Half-Life at pH 8:     309.547  years  
  Kb Half-Life at pH 7:    3095.473  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.115 (BCF = 13.03)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.323E+006  hours   (5.513E+004 days)
    Half-Life from Model Lake : 1.443E+007  hours   (6.014E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.00602         7.5          1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.57e+003 hr




                    

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