ChemSpider 2D Image | N'-(5,11-Dihydro[1]benzoxepino[3,4-b]pyridin-5-yl)-N,N-diethyl-1,2-ethanediamine | C19H25N3O

N'-(5,11-Dihydro[1]benzoxepino[3,4-b]pyridin-5-yl)-N,N-diethyl-1,2-ethanediamine

  • Molecular FormulaC19H25N3O
  • Average mass311.421 Da
  • Monoisotopic mass311.199768 Da
  • ChemSpider ID153034

More details:






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

1,2-Ethanediamine, N2-(5,11-dihydro[1]benzoxepino[3,4-b]pyridin-5-yl)-N1,N1-diethyl- [ACD/Index Name]
N'-(5,11-Dihydro[1]benzoxepino[3,4-b]pyridin-5-yl)-N,N-diethyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N'-(5,11-Dihydro[1]benzoxepino[3,4-b]pyridin-5-yl)-N,N-diethyl-1,2-ethanediamine [ACD/IUPAC Name]
N'-(5,11-Dihydro[1]benzoxépino[3,4-b]pyridin-5-yl)-N,N-diéthyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
N'-(5,11-dihydro[1]benzoxepino[3,4-b]pyridin-5-yl)-N,N-diethylethane-1,2-diamine
Enantiomer-N'-(5,11-Dihydro-10-oxa-1-aza-dibenzo[a,d]cyclohepten-5-yl)-N,N-diethyl-ethane-1,2-diamine
N'-(5,11-Dihydro-10-oxa-1-aza-dibenzo[a,d]cyclohepten-5-yl)-N,N-diethyl-ethane-1,2-diamine

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

KW-5805 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 437.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 218.3±28.7 °C
Index of Refraction: 1.595
Molar Refractivity: 93.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): -1.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 275.1±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-007  (Modified Grain method)
    Subcooled liquid VP: 2.93E-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):  845.4
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6386.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.944E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -12.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5252
   Biowin2 (Non-Linear Model)     :   0.1283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0083  (months      )
   Biowin4 (Primary Survey Model) :   3.2121  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0864
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0602
 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):  0.000391 Pa (2.93E-006 mm Hg)
  Log Koa (Koawin est  ): 15.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00768 
       Octanol/air (Koa) model:  824 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.217 
       Mackay model           :  0.381 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.7981 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.299 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.419E+005
      Log Koc:  5.384 

 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 = 1.368 (BCF = 23.31)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.894E+011  hours   (1.206E+010 days)
    Half-Life from Model Lake : 3.157E+012  hours   (1.316E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       2.62e-008       1.17         1000       
   Water     12.7            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  0.159           1.3e+004     0          
     Persistence Time: 2.51e+003 hr




                    

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