ChemSpider 2D Image | N-Boc 8-Methoxy-2,3,4,5-tetrahydro-1H-; benzo[c]azepine | C15H21NO3

N-Boc 8-Methoxy-2,3,4,5-tetrahydro-1H-; benzo[c]azepine

  • Molecular FormulaC15H21NO3
  • Average mass263.332 Da
  • Monoisotopic mass263.152130 Da
  • ChemSpider ID9623282

More details:

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

1,1-Dimethylethyl 1,3,4,5-tetrahydro-8-hydroxy-2H-2-benzazepine-2-carboxylate
247133-24-0 [RN]
2H-2-Benzazepine-2-carboxylic acid, 1,3,4,5-tetrahydro-8-hydroxy-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 8-hydroxy-1,3,4,5-tetrahydro-2H-2-benzazepine-2-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-8-hydroxy-1,3,4,5-tetrahydro-2H-2-benzazepin-2-carboxylat [German] [ACD/IUPAC Name]
8-Hydroxy-1,3,4,5-tétrahydro-2H-2-benzazépine-2-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
N-Boc 8-Methoxy-2,3,4,5-tetrahydro-1H-; benzo[c]azepine
tert-Butyl 8-hydroxy-1,3,4,5-tetrahydro-2H-2-benzazepine-2-carboxylate
tert-Butyl 8-hydroxy-1,3,4,5-tetrahydro-2H-benzo[c]azepine-2-carboxylate
tert-Butyl 8-hydroxy-4,5-dihydro-1H-benzo[c]azepine-2(3H)-carboxylate
More...

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

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 406.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.3±3.0 kJ/mol
    Flash Point: 199.3±28.7 °C
    Index of Refraction: 1.548
    Molar Refractivity: 73.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 168.12
    ACD/KOC (pH 5.5): 1363.63
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 167.76
    ACD/KOC (pH 7.4): 1360.75
    Polar Surface Area: 50 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 230.7±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-006  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  36.72
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  523.61 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.444E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -10.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6883
   Biowin2 (Non-Linear Model)     :   0.5103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3399  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4792  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0290
   Biowin6 (MITI Non-Linear Model):   0.0420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3116
 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):  0.00239 Pa (1.79E-005 mm Hg)
  Log Koa (Koawin est  ): 13.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  18.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0434 
       Mackay model           :  0.0914 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.4176 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.048 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0674 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.136E+004
      Log Koc:  4.055 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.974E-013  L/mol-sec
  Kb Half-Life at pH 8: 1.113E+011  years  
  Kb Half-Life at pH 7: 1.113E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.288 (BCF = 194.3)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.926E+008  hours   (1.636E+007 days)
    Half-Life from Model Lake : 4.283E+009  hours   (1.785E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       1.85e-005       2.1          1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.98            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement