ChemSpider 2D Image | 8-(3-Methoxybenzyl)-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine | C19H23NO

8-(3-Methoxybenzyl)-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

  • Molecular FormulaC19H23NO
  • Average mass281.392 Da
  • Monoisotopic mass281.177979 Da
  • ChemSpider ID9383361

More details:

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

1H-3-Benzazepine, 2,3,4,5-tetrahydro-8-[(3-methoxyphenyl)methyl]-1-methyl- [ACD/Index Name]
8-(3-Methoxybenzyl)-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin [German] [ACD/IUPAC Name]
8-(3-Methoxybenzyl)-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine [ACD/IUPAC Name]
8-(3-Méthoxybenzyl)-1-méthyl-2,3,4,5-tétrahydro-1H-3-benzazépine [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 427.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 180.5±16.8 °C
Index of Refraction: 1.550
Molar Refractivity: 87.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.27
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 1.70
ACD/KOC (pH 7.4): 8.94
Polar Surface Area: 21 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 273.4±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.11E-007  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  3.84
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.256 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.856E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -5.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9540
   Biowin2 (Non-Linear Model)     :   0.9502
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4688  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4936  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1717
   Biowin6 (MITI Non-Linear Model):   0.0293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0124
 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):  0.00156 Pa (1.17E-005 mm Hg)
  Log Koa (Koawin est  ): 10.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00192 
       Octanol/air (Koa) model:  0.00971 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.065 
       Mackay model           :  0.133 
       Octanol/air (Koa) model:  0.437 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 360.0182 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.391 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.658750 E-17 cm3/molecule-sec
      Half-Life =     0.091 Days (at 7E11 mol/cm3)
      Half-Life =      2.173 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.32E+004
      Log Koc:  4.969 

 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 = 3.466 (BCF = 2924)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6179  hours   (257.4 days)
    Half-Life from Model Lake : 6.754E+004  hours   (2814 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       0.0142          0.537        1000       
   Water     8               900          1000       
   Soil      49              1.8e+003     1000       
   Sediment  42.9            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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