ChemSpider 2D Image | Amezepine | C18H20N2

Amezepine

  • Molecular FormulaC18H20N2
  • Average mass264.365 Da
  • Monoisotopic mass264.162659 Da
  • ChemSpider ID147747

More details:






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

5H-Dibenz[b,f]azepine-10-ethanamine, N,5-dimethyl- [ACD/Index Name]
5-Methyl-10-(2-(methylamino)ethyl)-5H-dibenz(b,f)azepin
5-Methyl-10-[2-(methylamino)ethyl]-5H-dibenz[b,f]azepine
60575-32-8 [RN]
N-Methyl-2-(5-methyl-5H-dibenzo[b,f]azepin-10-yl)ethanamin [German] [ACD/IUPAC Name]
N-Methyl-2-(5-methyl-5H-dibenzo[b,f]azepin-10-yl)ethanamine [ACD/IUPAC Name]
N-Méthyl-2-(5-méthyl-5H-dibenzo[b,f]azépin-10-yl)éthanamine [French] [ACD/IUPAC Name]
N-Methyl-N-(2-(5-methyl-5H-dibenzo[b,f]azepin-10-yl)ethyl)amine
5H-Dibenz(b,f)azepine, 5-methyl-10-(2-methylamino)ethyl)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 411.6±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 166.7±16.6 °C
Index of Refraction: 1.588
Molar Refractivity: 83.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.86
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 2.03
ACD/KOC (pH 7.4): 10.02
Polar Surface Area: 15 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 249.0±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-006  (Modified Grain method)
    Subcooled liquid VP: 2.35E-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):  1.697
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.347 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.423E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -7.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5703
   Biowin2 (Non-Linear Model)     :   0.1349
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3846  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2216  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0457
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0056
 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):  0.00313 Pa (2.35E-005 mm Hg)
  Log Koa (Koawin est  ): 12.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000957 
       Octanol/air (Koa) model:  0.249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0334 
       Mackay model           :  0.0711 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 364.2625 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.142 Min
   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): 0.0523 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.891E+004
      Log Koc:  4.689 

 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 = 2.872 (BCF = 744.9)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.066E+005  hours   (3.778E+004 days)
    Half-Life from Model Lake : 9.891E+006  hours   (4.121E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.00307         0.136        1000       
   Water     12.4            900          1000       
   Soil      74.7            1.8e+003     1000       
   Sediment  12.8            8.1e+003     0          
     Persistence Time: 1.47e+003 hr




                    

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