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ChemSpider 2D Image | N,N-Diethyl-5H-dibenzo[b,f]azepine-5-carboxamide | C19H20N2O

N,N-Diethyl-5H-dibenzo[b,f]azepine-5-carboxamide

  • Molecular FormulaC19H20N2O
  • Average mass292.375 Da
  • Monoisotopic mass292.157562 Da
  • ChemSpider ID670532

More details:






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

5H-Dibenz[b,f]azepine-5-carboxamide, N,N-diethyl- [ACD/Index Name]
N,N-Diethyl-5H-dibenzo[b,f]azepin-5-carboxamid [German] [ACD/IUPAC Name]
N,N-Diethyl-5H-dibenzo[b,f]azepine-5-carboxamide [ACD/IUPAC Name]
N,N-Diéthyl-5H-dibenzo[b,f]azépine-5-carboxamide [French] [ACD/IUPAC Name]
10.1016/j.bmc.2013.12.035
102080-94-4 [RN]
AC1LG89N
AGN-PC-0JW4B4
C19H20N2O
CHEMBL1483754
More...

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

BIM-0036300.P001 [DBID]
CBMicro_036220 [DBID]
ChemDiv1_020851 [DBID]
MLS000533385 [DBID]
SMR000140783 [DBID]
ZINC00243685 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 421.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 174.5±19.1 °C
Index of Refraction: 1.606
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1199.00
ACD/KOC (pH 5.5): 5564.38
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1199.00
ACD/KOC (pH 7.4): 5564.39
Polar Surface Area: 24 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 256.2±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-007  (Modified Grain method)
    Subcooled liquid VP: 4.17E-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):  0.1492
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72215 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.18E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.234E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -7.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6083
   Biowin2 (Non-Linear Model)     :   0.2417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5530  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0201
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1816
 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):  0.000556 Pa (4.17E-006 mm Hg)
  Log Koa (Koawin est  ): 11.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0054 
       Octanol/air (Koa) model:  0.212 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.163 
       Mackay model           :  0.302 
       Octanol/air (Koa) model:  0.944 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.7403 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.446 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.232 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.488E+004
      Log Koc:  4.396 

 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 = 2.771 (BCF = 590.1)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  9.18E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.091E+006  hours   (4.544E+004 days)
    Half-Life from Model Lake :  1.19E+007  hours   (4.957E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.00623         0.792        1000       
   Water     11              900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  8.45            8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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