ChemSpider 2D Image | cyclobenzaprine | C20H21N

cyclobenzaprine

  • Molecular FormulaC20H21N
  • Average mass275.387 Da
  • Monoisotopic mass275.167389 Da
  • ChemSpider ID2792

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1-(3-Dimethylaminopropylidene)-2,3:6,7-dibenzo-4-suberene
1-Propanamine, 3-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl- [ACD/Index Name]
206-145-8 [EINECS]
3-(5H-Dibenzo[a,d][7]annulen-5-yliden)-N,N-dimethyl-1-propanamin [German] [ACD/IUPAC Name]
3-(5H-Dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethyl-1-propanamine [ACD/IUPAC Name]
3-(5H-Dibenzo[a,d][7]annulén-5-ylidène)-N,N-diméthyl-1-propanamine [French] [ACD/IUPAC Name]
3-(5H-Dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine
3-(5H-Dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine
303-53-7 [RN]
5-(3-Dimethylaminopropylidene)dibenzo[a,e]cycloheptatriene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

69O5WQQ5TI [DBID]
RP 9715 [DBID]
AIDS159956 [DBID]
AIDS-159956 [DBID]
C06931 [DBID]
DivK1c_000047 [DBID]
KBio1_000047 [DBID]
KBio2_002015 [DBID]
KBio2_004583 [DBID]
KBio2_007151 [DBID]
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  • Miscellaneous
    • Safety:

      M03BX08 Wikidata Q5198674
    • Chemical Class:

      5-Methylidene-5<element>H</element>-dibenzo[<ital>a</ital>,<ital>d</ital>]cycloheptene in which one of the hydrogens of the methylidene group is substituted by a 2-(dimethylamino)ethyl group. A centra lly acting skeletal muscle relaxant, it is used as its hydrochloride salt in the symptomatic treatment of painful muscle spasm. ChEBI CHEBI:3996
  • Gas Chromatography
    • Retention Index (Kovats):

      2247 (estimated with error: 83) NIST Spectra mainlib_352176, replib_246605, replib_248052, replib_250576, replib_334850
    • Retention Index (Normal Alkane):

      2248 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; CAS no: 303537; Active phase: SE-30; Data type: Normal alkane RI; Authors: Rovei, V.; Sanjuan, M.; Hrdina, P.D., Analysis of Tricyclic Antidepressant Drugs by Gas Chromatography Using Nitrogen-Selective Detection with Packed and Capillary Columns, J. Chromatogr., 182, 1980, 349-357.) NIST Spectra nist ri
    • Retention Index (Linear):

      2248 (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: 303537; 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
      2204 (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: 5 K/min; Start T: 100 C; End T: 295 C; CAS no: 303537; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Anderson, W.H.; Stafford, D.T., Applications of capillary gas chromatography in routine toxicological analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6, 1983, 247-254.) NIST Spectra nist ri
      2306.3 (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: 303537; 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: 405.9±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 177.8±22.5 °C
Index of Refraction: 1.646
Molar Refractivity: 91.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 2.00
ACD/KOC (pH 5.5): 8.06
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 35.63
ACD/KOC (pH 7.4): 143.60
Polar Surface Area: 3 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 251.1±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-006  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  1.22
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.611 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.931E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -6.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4112
   Biowin2 (Non-Linear Model)     :   0.0421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3358  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1624  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0080
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3299
 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):  0.00284 Pa (2.13E-005 mm Hg)
  Log Koa (Koawin est  ): 10.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  0.0243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0368 
       Mackay model           :  0.0779 
       Octanol/air (Koa) model:  0.66 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.1094 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   188.999985 E-17 cm3/molecule-sec
      Half-Life =     0.006 Days (at 7E11 mol/cm3)
      Half-Life =      8.731 Min
   Fraction sorbed to airborne particulates (phi): 0.0573 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.047E+005
      Log Koc:  5.703 

 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 = 2.945 (BCF = 880.9)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.306E+004  hours   (3044 days)
    Half-Life from Model Lake : 7.971E+005  hours   (3.321E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.00465         0.129        1000       
   Water     13.7            900          1000       
   Soil      69.1            1.8e+003     1000       
   Sediment  17.2            8.1e+003     0          
     Persistence Time: 1.29e+003 hr




                    

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