ChemSpider 2D Image | Omigapil | C19H17NO

Omigapil

  • Molecular FormulaC19H17NO
  • Average mass275.344 Da
  • Monoisotopic mass275.131012 Da
  • ChemSpider ID4925351

More details:






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

181296-84-4 [RN]
CGP3466
Dibenz[b,f]oxepin-10-methanamine, N-methyl-N-2-propyn-1-yl- [ACD/Index Name]
dibenzo(b,f)oxepin-10-ylmethyl-methyl-prop-2-ynyl-amine
N-(Dibenzo[b,f]oxepin-10-ylmethyl)-N-methyl-2-propin-1-amin [German] [ACD/IUPAC Name]
N-(Dibenzo[b,f]oxepin-10-ylmethyl)-N-methyl-2-propyn-1-amine [ACD/IUPAC Name]
N-(Dibenzo[b,f]oxépin-10-ylméthyl)-N-méthyl-2-propyn-1-amine [French] [ACD/IUPAC Name]
omigapil [French] [INN]
omigapilo [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CGP-3466 [DBID]
CHEBI:35364 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 408.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 120.0±29.7 °C
Index of Refraction: 1.607
Molar Refractivity: 84.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 106.49
ACD/KOC (pH 5.5): 455.93
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1351.88
ACD/KOC (pH 7.4): 5788.27
Polar Surface Area: 12 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 244.2±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-006  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  1.114
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68344 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.675E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -7.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5431
   Biowin2 (Non-Linear Model)     :   0.2940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2778  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2396  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1745
   Biowin6 (MITI Non-Linear Model):   0.0443
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9253
 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):  0.00219 Pa (1.64E-005 mm Hg)
  Log Koa (Koawin est  ): 11.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00137 
       Octanol/air (Koa) model:  0.174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0472 
       Mackay model           :  0.0989 
       Octanol/air (Koa) model:  0.933 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.7891 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.683 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.802994 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): 0.0731 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.18E+005
      Log Koc:  5.714 

 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 = 2.981 (BCF = 957.2)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.671E+005  hours   (1.946E+004 days)
    Half-Life from Model Lake : 5.096E+006  hours   (2.123E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.00401         0.15         1000       
   Water     12.3            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  17.3            8.1e+003     0          
     Persistence Time: 1.44e+003 hr




                    

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