ChemSpider 2D Image | 5-({4-[4-(Diethylamino)butyl]-1-piperidinyl}acetyl)-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one | C28H38N4O2

5-({4-[4-(Diethylamino)butyl]-1-piperidinyl}acetyl)-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one

  • Molecular FormulaC28H38N4O2
  • Average mass462.627 Da
  • Monoisotopic mass462.299469 Da
  • ChemSpider ID330608

More details:

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

11H-Dibenzo[b,e][1,4]diazepin-11-one, 5-[2-[4-[4-(diethylamino)butyl]-1-piperidinyl]acetyl]-5,10-dihydro- [ACD/Index Name]
5-({4-[4-(Diethylamino)butyl]-1-piperidinyl}acetyl)-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-on [German] [ACD/IUPAC Name]
5-({4-[4-(Diethylamino)butyl]-1-piperidinyl}acetyl)-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one [ACD/IUPAC Name]
5-(2-{4-[4-(Diéthylamino)butyl]-1-pipéridinyl}acétyl)-5,10-dihydro-11H-dibenzo[b,e][1,4]diazépin-11-one [French] [ACD/IUPAC Name]
11H-Dibenzo(b,c)(1,4)diazepin-11-one, 5-((4-(4-(diethylamino)butyl)-1-piperidinyl)acetyl)-5,10-dihydro-
142860-99-9 [RN]
2-(2-{4-[4-(diethylamino)butyl]piperidin-1-yl}acetyl)-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
5-((4-(4-(Diethylamino)butyl)-1-piperidinyl)acetyl)-10,11-dihydrobenzo(b,e)(1,4)diazepine-11-one
5-((4-(4-(Diethylamino)butyl)-1-piperidinyl)acetyl)-5,10-dihydro-11H-dibenzo(b,c)(1,4)diazepin-11-one
5-((4-(4-(Diethylamino)butyl)-1-piperidinyl)acetyl)-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS139274 [DBID]
AIDS-139274 [DBID]
NCI60_016667 [DBID]
NSC648064 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 589.4±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 310.3±28.2 °C
Index of Refraction: 1.565
Molar Refractivity: 135.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 1.11
ACD/KOC (pH 7.4): 5.48
Polar Surface Area: 56 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 416.1±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-015  (Modified Grain method)
    Subcooled liquid VP: 3.47E-012 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):  0.02677
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.329 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.105E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -13.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5371
   Biowin2 (Non-Linear Model)     :   0.0676
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5588  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0151  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0768
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6306
 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):  4.63E-010 Pa (3.47E-012 mm Hg)
  Log Koa (Koawin est  ): 17.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E+003 
       Octanol/air (Koa) model:  6.03E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.7631 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.592 Hrs
   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    :  8.258E+005
      Log Koc:  5.917 

 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 = 2.506 (BCF = 320.5)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.745E+011  hours   (3.644E+010 days)
    Half-Life from Model Lake :  9.54E+012  hours   (3.975E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.00112         1.18         1000       
   Water     4.12            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  2.68            3.89e+004    0          
     Persistence Time: 7.68e+003 hr

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