ChemSpider 2D Image | 3,3-Dimethyl-10-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-11-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C28H34N4O2

3,3-Dimethyl-10-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-11-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

  • Molecular FormulaC28H34N4O2
  • Average mass458.595 Da
  • Monoisotopic mass458.268188 Da
  • ChemSpider ID12267217

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-dimethyl-10-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-11-phenyl- [ACD/Index Name]
3,3-Dimethyl-10-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-11-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
3,3-Dimethyl-10-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-11-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
3,3-Diméthyl-10-[2-(4-méthyl-1-pipérazinyl)-2-oxoéthyl]-11-phényl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazépin-1-one [French] [ACD/IUPAC Name]
3,3-dimethyl-10-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)-11-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3,3-dimethyl-10-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-11-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3,3-Dimethyl-10-[2-(4-methyl-piperazin-1-yl)-2-oxo-ethyl]-11-phenyl-2,3,4,5,10,11-hexahydro-dibenzo[b,e][1,4]diazepin-1-one
3,3-dimethyl-10-[2-(4-methylpiperazinyl)-2-oxoethyl]-11-phenyl-2,3,4-trihydro-5H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one
piperazine, 1-[(1,2,3,4,5,11-hexahydro-3,3-dimethyl-1-oxo-11-phenyl-10H-dibenzo[b,e][1,4]diazepin-10-yl)acetyl]-4-methyl-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 644.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 343.4±31.5 °C
Index of Refraction: 1.651
Molar Refractivity: 134.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 17.34
ACD/KOC (pH 5.5): 117.28
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 260.98
ACD/KOC (pH 7.4): 1765.44
Polar Surface Area: 56 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 368.0±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.57E-014  (Modified Grain method)
    Subcooled liquid VP: 3.99E-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):  2.317
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.988 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.492E-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)         :   0.0461
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2744  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5364  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4344
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.4258
 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):  5.32E-009 Pa (3.99E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  564 
       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 = 392.5409 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.619 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    :  2.966E+005
      Log Koc:  5.472 

 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 = 1.783 (BCF = 60.68)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.031E+010  hours   (2.096E+009 days)
    Half-Life from Model Lake : 5.488E+011  hours   (2.287E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.00156         0.654        1000       
   Water     6.26            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  0.314           3.89e+004    0          
     Persistence Time: 6.08e+003 hr

Click to predict properties on the Chemicalize site


Advertisement