ChemSpider 2D Image | Cyclobenzaprine Related Compound A | C20H23NO

Cyclobenzaprine Related Compound A

  • Molecular FormulaC20H23NO
  • Average mass293.403 Da
  • Monoisotopic mass293.177979 Da
  • ChemSpider ID78855

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

18029-54-4 [RN]
241-944-5 [EINECS]
5-(3-(Dimethylamino)propyl)-5H-dibenzo(a,d)cyclohepten-5-ol
5-(3-(Dimethylamino)propyl)-5H-dibenzo[a,d][7]annulen-5-ol
5-[3-(Dimethylamino)propyl]-5H-dibenzo[a,d][7]annulen-5-ol [ACD/IUPAC Name]
5-[3-(Dimethylamino)propyl]-5H-dibenzo[a,d][7]annulen-5-ol [German] [ACD/IUPAC Name]
5-[3-(Diméthylamino)propyl]-5H-dibenzo[a,d][7]annulén-5-ol [French] [ACD/IUPAC Name]
5-[3-(dimethylamino)propyl]-5H-dibenzo[a,d]cyclohepten-5-ol
5H-Dibenzo[a,d]cyclohepten-5-ol, 5-[3-(dimethylamino)propyl]- [ACD/Index Name]
Cyclobenzaprine Related Compound A
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI-942/13332183 [DBID]
MLS000549221 [DBID]
SMR000114577 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 443.0±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 216.0±24.0 °C
    Index of Refraction: 1.598
    Molar Refractivity: 91.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.89
    ACD/LogD (pH 5.5): 0.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.12
    ACD/LogD (pH 7.4): 1.12
    ACD/BCF (pH 7.4): 1.37
    ACD/KOC (pH 7.4): 11.53
    Polar Surface Area: 23 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 266.9±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) =  4.12
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  406.41  (Adapted Stein & Brown method)
        Melting Pt (deg C):  150.07  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.41E-009  (Modified Grain method)
        Subcooled liquid VP: 1.2E-007 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):  3.221
           log Kow used: 4.12 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  18.06 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Benzyl Alcohols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.12E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.683E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.12  (KowWin est)
      Log Kaw used:  -10.062  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.182
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2187
       Biowin2 (Non-Linear Model)     :   0.0060
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0838  (months      )
       Biowin4 (Primary Survey Model) :   2.9830  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0492
       Biowin6 (MITI Non-Linear Model):   0.0173
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.5647
     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):  1.6E-005 Pa (1.2E-007 mm Hg)
      Log Koa (Koawin est  ): 14.182
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.188 
           Octanol/air (Koa) model:  37.3 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.871 
           Mackay model           :  0.938 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 149.6096 E-12 cm3/molecule-sec
          Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.858 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
          Half-Life =     0.045 Days (at 7E11 mol/cm3)
          Half-Life =      1.091 Hrs
       Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.361E+004
          Log Koc:  4.373 
    
     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 = 2.471 (BCF = 296.1)
           log Kow used: 4.12 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.731E+008  hours   (1.971E+007 days)
        Half-Life from Model Lake : 5.161E+009  hours   (2.15E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              35.83  percent
        Total biodegradation:        0.37  percent
        Total sludge adsorption:    35.46  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       8.9e-005        0.667        1000       
       Water     8.35            1.44e+003    1000       
       Soil      88.3            2.88e+003    1000       
       Sediment  3.35            1.3e+004     0          
         Persistence Time: 2.94e+003 hr
    
    
    
    
                        

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