ChemSpider 2D Image | 3,3,11-Trimethyl-10-{2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C27H33N5O2

3,3,11-Trimethyl-10-{2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

  • Molecular FormulaC27H33N5O2
  • Average mass459.583 Da
  • Monoisotopic mass459.263428 Da
  • ChemSpider ID12267185

More details:

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

1H-Dibenzo[b,e][1,4]diazepin-1-one, 2,3,4,5,10,11-hexahydro-3,3,11-trimethyl-10-[2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl]- [ACD/Index Name]
3,3,11-Trimethyl-10-{2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
3,3,11-Trimethyl-10-{2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
3,3,11-Triméthyl-10-{2-oxo-2-[4-(2-pyridinyl)-1-pipérazinyl]éthyl}-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazépin-1-one [French] [ACD/IUPAC Name]
3,3,11-trimethyl-10-(2-oxo-2-(4-(pyridin-2-yl)piperazin-1-yl)ethyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3,3,11-trimethyl-10-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3,3,11-Trimethyl-10-[2-oxo-2-(4-pyridin-2-yl-piperazin-1-yl)-ethyl]-2,3,4,5,10,11-hexahydro-dibenzo[b,e][1,4]diazepin-1-one
3,3,11-trimethyl-10-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
piperazine, 1-[(1,2,3,4,5,11-hexahydro-3,3,11-trimethyl-1-oxo-10H-dibenzo[b,e][1,4]diazepin-10-yl)acetyl]-4-(2-pyridinyl)-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 672.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.8±3.0 kJ/mol
Flash Point: 360.6±31.5 °C
Index of Refraction: 1.654
Molar Refractivity: 132.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.99
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 5.80
ACD/KOC (pH 7.4): 60.15
Polar Surface Area: 69 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 62.8±5.0 dyne/cm
Molar Volume: 360.9±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.41E-014  (Modified Grain method)
    Subcooled liquid VP: 2.87E-011 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):  0.6129
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.491 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]:  6.325E-014 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)         :  -0.2370
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0360  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5113  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4568
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9012
 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):  3.83E-009 Pa (2.87E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  784 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 325.4434 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.663 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.948E+005
      Log Koc:  5.596 

 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 = 2.298 (BCF = 198.6)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  6.32E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.985E+010  hours   (8.269E+008 days)
    Half-Life from Model Lake : 2.165E+011  hours   (9.021E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.00349         0.789        1000       
   Water     5.22            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  1.67            3.89e+004    0          
     Persistence Time: 5.99e+003 hr

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