ChemSpider 2D Image | 11-Ethyl-3,3-dimethyl-10-[2-oxo-2-(1-piperidinyl)ethyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C24H33N3O2

11-Ethyl-3,3-dimethyl-10-[2-oxo-2-(1-piperidinyl)ethyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

  • Molecular FormulaC24H33N3O2
  • Average mass395.538 Da
  • Monoisotopic mass395.257263 Da
  • ChemSpider ID12267199

More details:






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

11-Ethyl-3,3-dimethyl-10-[2-oxo-2-(1-piperidinyl)ethyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
11-Ethyl-3,3-dimethyl-10-[2-oxo-2-(1-piperidinyl)ethyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
11-Éthyl-3,3-diméthyl-10-[2-oxo-2-(1-pipéridinyl)éthyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazépin-1-one [French] [ACD/IUPAC Name]
1H-Dibenzo[b,e][1,4]diazepin-1-one, 11-ethyl-2,3,4,5,10,11-hexahydro-3,3-dimethyl-10-[2-oxo-2-(1-piperidinyl)ethyl]- [ACD/Index Name]
11-ethyl-3,3-dimethyl-10-(2-oxo-2-piperidin-1-ylethyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
11-Ethyl-3,3-dimethyl-10-(2-oxo-2-piperidin-1-yl-ethyl)-2,3,4,5,10,11-hexahydro-dibenzo[b,e][1,4]diazepin-1-one
11-ethyl-3,3-dimethyl-10-[2-oxo-2-(piperidin-1-yl)ethyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
piperidine, 1-[(11-ethyl-1,2,3,4,5,11-hexahydro-3,3-dimethyl-1-oxo-10H-dibenzo[b,e][1,4]diazepin-10-yl)acetyl]-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 576.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.4±30.1 °C
Index of Refraction: 1.602
Molar Refractivity: 115.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 275.99
ACD/KOC (pH 5.5): 1923.53
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 286.57
ACD/KOC (pH 7.4): 1997.26
Polar Surface Area: 53 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 335.4±5.0 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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-011  (Modified Grain method)
    Subcooled liquid VP: 3.39E-009 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):  0.404
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3582 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.783E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1533
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6465  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9104  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1117
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1797
 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):  4.52E-007 Pa (3.39E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.64 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 325.6469 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.649 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.578E+004
      Log Koc:  4.554 

 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 = 2.823 (BCF = 665.1)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.185E+007  hours   (1.744E+006 days)
    Half-Life from Model Lake : 4.565E+008  hours   (1.902E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.00511         0.788        1000       
   Water     4.89            4.32e+003    1000       
   Soil      86.1            8.64e+003    1000       
   Sediment  9.02            3.89e+004    0          
     Persistence Time: 5.73e+003 hr




                    

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