ChemSpider 2D Image | Trecadrine | C27H29NO

Trecadrine

  • Molecular FormulaC27H29NO
  • Average mass383.525 Da
  • Monoisotopic mass383.224915 Da
  • ChemSpider ID9915400
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1R,2S)-2-{[2-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-yliden)ethyl](methyl)amino}-1-phenyl-1-propanol [German] [ACD/IUPAC Name]
(1R,2S)-2-{[2-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)ethyl](methyl)amino}-1-phenyl-1-propanol [ACD/IUPAC Name]
(1R,2S)-2-{[2-(10,11-Dihydro-5H-dibenzo[a,d][7]annulén-5-ylidène)éthyl](méthyl)amino}-1-phényl-1-propanol [French] [ACD/IUPAC Name]
5651
90845-56-0 [RN]
Benzenemethanol, α-[(1S)-1-[[2-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)ethyl]methylamino]ethyl]-, (αR)- [ACD/Index Name]
Trecadrine [INN]

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

34H206R8A5 [DBID]
UNII:34H206R8A5 [DBID]
UNII-34H206R8A5 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 553.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 220.5±23.4 °C
Index of Refraction: 1.653
Molar Refractivity: 122.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.67
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 212.64
ACD/KOC (pH 5.5): 448.06
ACD/LogD (pH 7.4): 5.60
ACD/BCF (pH 7.4): 8708.57
ACD/KOC (pH 7.4): 18350.32
Polar Surface Area: 23 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 333.6±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-012  (Modified Grain method)
    Subcooled liquid VP: 1.5E-010 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):  0.08875
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45894 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 :   2.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.724E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -10.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7559
   Biowin2 (Non-Linear Model)     :   0.3568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1291  (months      )
   Biowin4 (Primary Survey Model) :   3.0037  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3611
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7114
 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):  2E-008 Pa (1.5E-010 mm Hg)
  Log Koa (Koawin est  ): 16.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  150 
       Octanol/air (Koa) model:  4.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.7355 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.795E+006
      Log Koc:  6.254 

 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 = 2.741 (BCF = 551)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.263E+009  hours   (1.776E+008 days)
    Half-Life from Model Lake :  4.65E+010  hours   (1.938E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       0.002           0.148        1000       
   Water     6.23            1.44e+003    1000       
   Soil      57.1            2.88e+003    1000       
   Sediment  36.7            1.3e+004     0          
     Persistence Time: 2.85e+003 hr




                    

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