ChemSpider 2D Image | Metheptazine | C16H23NO2

Metheptazine

  • Molecular FormulaC16H23NO2
  • Average mass261.359 Da
  • Monoisotopic mass261.172882 Da
  • ChemSpider ID2310051

More details:






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

1,2-Diméthyl-4-phényl-4-azépanecarboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Azepine-4-carboxylic acid, hexahydro-1,2-dimethyl-4-phenyl-, methyl ester [ACD/Index Name]
469-78-3 [RN]
571
Hexahydro-1,2-dimethyl-4-phenyl-1H-azepine-4-carboxylic Acid Methyl Ester
Metheptazine [INN]
métheptazine [French] [INN]
metheptazinum [Latin] [INN]
Methyl 1,2-dimethyl-4-phenyl-4-azepanecarboxylate [ACD/IUPAC Name]
Methyl 1,2-dimethyl-4-phenyl-4-azepanylcarboxylat
More...

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

93X4R66P5A [DBID]
UNII:93X4R66P5A [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 340.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 111.2±18.8 °C
Index of Refraction: 1.506
Molar Refractivity: 76.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.41
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 4.56
ACD/KOC (pH 7.4): 39.81
Polar Surface Area: 30 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 255.5±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000242 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):  237.7
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  392.86 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 :   1.28E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.136E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -6.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5362
   Biowin2 (Non-Linear Model)     :   0.7738
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3169  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3948
   Biowin6 (MITI Non-Linear Model):   0.1767
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3394
 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):  0.0323 Pa (0.000242 mm Hg)
  Log Koa (Koawin est  ): 9.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E-005 
       Octanol/air (Koa) model:  0.00132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00335 
       Mackay model           :  0.00738 
       Octanol/air (Koa) model:  0.0956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.0603 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.177 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00537 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6020
      Log Koc:  3.780 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-004  L/mol-sec
  Kb Half-Life at pH 8:      77.391  years  
  Kb Half-Life at pH 7:     773.912  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.953 (BCF = 89.75)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.395E+004  hours   (3081 days)
    Half-Life from Model Lake : 8.069E+005  hours   (3.362E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.0493          2.35         1000       
   Water     14.8            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.953           8.1e+003     0          
     Persistence Time: 1.36e+003 hr




                    

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