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ChemSpider 2D Image | 5-[2-(Diethylamino)ethyl]-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one | C19H23N3O

5-[2-(Diethylamino)ethyl]-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one

  • Molecular FormulaC19H23N3O
  • Average mass309.405 Da
  • Monoisotopic mass309.184113 Da
  • ChemSpider ID25091

More details:

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

11H-Dibenzo[b,e][1,4]diazepin-11-one, 5-[2-(diethylamino)ethyl]-5,10-dihydro- [ACD/Index Name]
5-[2-(Diethylamino)ethyl]-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-on [German] [ACD/IUPAC Name]
5-[2-(Diethylamino)ethyl]-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one [ACD/IUPAC Name]
5-[2-(Diéthylamino)éthyl]-5,10-dihydro-11H-dibenzo[b,e][1,4]diazépin-11-one [French] [ACD/IUPAC Name]
11H-Dibenzo(b,e)(1,4)diazepin-11-one, 5,10-dihydro-5-(2-(diethylamino)ethyl)-
11H-DIBENZO[B,E][1,4]DIAZEPIN-11-ONE,5-[2-(DIETHYLAMINO)ETHYL]-5,10-DIHYDRO-
14870-41-8 [RN]
5-(2-(Diethylamino)ethyl)-5,10-dihydro-11H-dibenzo(b,e)(1,4)diazepin-11-one

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

BRN 0760069 [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: 398.9±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 195.1±24.8 °C
Index of Refraction: 1.579
Molar Refractivity: 92.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.90
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 1.54
ACD/KOC (pH 7.4): 10.20
Polar Surface Area: 36 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 278.3±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-010  (Modified Grain method)
    Subcooled liquid VP: 6.11E-008 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):  0.5155
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.612 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.813E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -11.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3999
   Biowin2 (Non-Linear Model)     :   0.0415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9516  (months      )
   Biowin4 (Primary Survey Model) :   3.0308  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0128
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7001
 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):  8.15E-006 Pa (6.11E-008 mm Hg)
  Log Koa (Koawin est  ): 15.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.368 
       Octanol/air (Koa) model:  1.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.93 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 305.0750 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.243 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.338E+004
      Log Koc:  4.126 

 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 = 2.196 (BCF = 157)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.007E+010  hours   (1.67E+009 days)
    Half-Life from Model Lake : 4.372E+011  hours   (1.821E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       2.53e-006       0.841        1000       
   Water     8.8             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.46            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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