ChemSpider 2D Image | 4-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-diethyl-1-butanamine | C22H30N2

4-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-diethyl-1-butanamine

  • Molecular FormulaC22H30N2
  • Average mass322.487 Da
  • Monoisotopic mass322.240906 Da
  • ChemSpider ID1279872

More details:






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

4-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-diethyl-1-butanamin [German] [ACD/IUPAC Name]
4-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-diethyl-1-butanamine [ACD/IUPAC Name]
4-(10,11-Dihydro-5H-dibenzo[b,f]azépin-5-yl)-N,N-diéthyl-1-butanamine [French] [ACD/IUPAC Name]
4-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-diethylbutan-1-amine
5H-Dibenz[b,f]azepine-5-butanamine, N,N-diethyl-10,11-dihydro- [ACD/Index Name]
[4-(10,11-Dihydro-dibenzo[b,f]azepin-5-yl)-butyl]-diethyl-amine

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

EU-0069329 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 446.7±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 199.8±16.3 °C
Index of Refraction: 1.558
Molar Refractivity: 102.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 6.58
ACD/KOC (pH 5.5): 17.70
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 13.47
ACD/KOC (pH 7.4): 36.23
Polar Surface Area: 6 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 318.7±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) =  6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-007  (Modified Grain method)
    Subcooled liquid VP: 3.23E-006 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):  0.02083
       log Kow used: 6.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11164 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.893E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.48  (KowWin est)
  Log Kaw used:  -6.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2928
   Biowin2 (Non-Linear Model)     :   0.0077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8272  (months      )
   Biowin4 (Primary Survey Model) :   2.6694  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1653
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3238
 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):  0.000431 Pa (3.23E-006 mm Hg)
  Log Koa (Koawin est  ): 12.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00697 
       Octanol/air (Koa) model:  0.769 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.201 
       Mackay model           :  0.358 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 310.1987 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.826 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.363E+005
      Log Koc:  5.640 

 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 = 4.291 (BCF = 1.956e+004)
       log Kow used: 6.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.455E+004  hours   (1856 days)
    Half-Life from Model Lake : 4.862E+005  hours   (2.026E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.41  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.63  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       0.00803         0.828        1000       
   Water     1.94            1.44e+003    1000       
   Soil      33.9            2.88e+003    1000       
   Sediment  64.2            1.3e+004     0          
     Persistence Time: 4.43e+003 hr




                    

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