ChemSpider 2D Image | 3-(Dibenzo[b,e]oxepin-11(6H)-ylidene)-N-methyl-1-propanamine | C18H19NO

3-(Dibenzo[b,e]oxepin-11(6H)-ylidene)-N-methyl-1-propanamine

  • Molecular FormulaC18H19NO
  • Average mass265.350 Da
  • Monoisotopic mass265.146667 Da
  • ChemSpider ID4376

More details:






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

1-Propanamine, 3-dibenz[b,e]oxepin-11(6H)-ylidene-N-methyl- [ACD/Index Name]
3-(Dibenzo[b,e]oxepin-11(6H)-yliden)-N-methyl-1-propanamin [German] [ACD/IUPAC Name]
3-(Dibenzo[b,e]oxepin-11(6H)-ylidene)-N-methyl-1-propanamine [ACD/IUPAC Name]
3-(Dibenzo[b,e]oxépin-11(6H)-ylidène)-N-méthyl-1-propanamine [French] [ACD/IUPAC Name]
(E,Z)-3-(Dibenzo[b,e]oxepin-11(6H)-ylidene)-N-methylpropan-1-amine ((E,Z)-Desmethyldoxepin)
3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine
3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methyl-propan-1-amine
Desmethyldoxepin (cis/trans)
Desmethyldoxepin (cis/trans) 1.0 mg/ml in Methanol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 420.8±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 174.5±17.9 °C
Index of Refraction: 1.635
Molar Refractivity: 83.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.48
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 2.31
ACD/KOC (pH 7.4): 10.74
Polar Surface Area: 21 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 233.9±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-006  (Modified Grain method)
    Subcooled liquid VP: 2.08E-005 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):  9.076
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.053 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.271E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -7.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9070
   Biowin2 (Non-Linear Model)     :   0.9308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5791  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5853  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2667
   Biowin6 (MITI Non-Linear Model):   0.0868
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3195
 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):  0.00277 Pa (2.08E-005 mm Hg)
  Log Koa (Koawin est  ): 11.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00108 
       Octanol/air (Koa) model:  0.0287 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0376 
       Mackay model           :  0.0796 
       Octanol/air (Koa) model:  0.697 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.4673 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.663 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.0586 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.885E+004
      Log Koc:  4.995 

 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 = 2.211 (BCF = 162.4)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.569E+005  hours   (3.154E+004 days)
    Half-Life from Model Lake : 8.258E+006  hours   (3.441E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.00394         0.149        1000       
   Water     15              900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  2.11            8.1e+003     0          
     Persistence Time: 1.3e+003 hr




                    

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