ChemSpider 2D Image | tiracizine | C21H25N3O3

tiracizine

  • Molecular FormulaC21H25N3O3
  • Average mass367.441 Da
  • Monoisotopic mass367.189606 Da
  • ChemSpider ID64392

More details:






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

[5-(N,N-Diméthylglycyl)-10,11-dihydro-5H-dibenzo[b,f]azépin-3-yl]carbamate d'éthyle [French] [ACD/IUPAC Name]
6494
83275-56-3 [RN]
9UUO2T61K7
AWD 19-166
bonnecor
Carbamic acid, N-[5-[2-(dimethylamino)acetyl]-10,11-dihydro-5H-dibenz[b,f]azepin-3-yl]-, ethyl ester [ACD/Index Name]
Ethyl [5-(N,N-dimethylglycyl)-10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl]carbamate [ACD/IUPAC Name]
Ethyl 5-(N,N-Dimethylglycyl)-10,11-dihydro-5H-dibenz[b,f]azepine-3-carbamate
Ethyl-[5-(N,N-dimethylglycyl)-10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl]carbamat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

GS 015 [DBID]
BAS 01947568 [DBID]
CBDivE_007672 [DBID]
CBDivE_008726 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 525.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.5±30.1 °C
Index of Refraction: 1.610
Molar Refractivity: 104.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 4.22
ACD/KOC (pH 5.5): 37.41
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 90.51
ACD/KOC (pH 7.4): 801.60
Polar Surface Area: 62 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 302.3±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-010  (Modified Grain method)
    Subcooled liquid VP: 3.84E-008 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):  1.819
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.11 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 :   1.44E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.114E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -10.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7664
   Biowin2 (Non-Linear Model)     :   0.6042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8817  (months      )
   Biowin4 (Primary Survey Model) :   3.2916  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3365
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9050
 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):  5.12E-006 Pa (3.84E-008 mm Hg)
  Log Koa (Koawin est  ): 12.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.586 
       Octanol/air (Koa) model:  2.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.9924 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.310 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.507E+004
      Log Koc:  4.545 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.982E-004  L/mol-sec
  Kb Half-Life at pH 8:      55.156  years  
  Kb Half-Life at pH 7:     551.559  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.389 (BCF = 24.47)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.794E+008  hours   (3.247E+007 days)
    Half-Life from Model Lake : 8.502E+009  hours   (3.543E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       0.000254        0.91         1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  0.165           1.3e+004     0          
     Persistence Time: 2.51e+003 hr




                    

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