ChemSpider 2D Image | {3-[(tert-Butoxycarbonyl)amino]-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl}acetic acid | C17H22N2O5

{3-[(tert-Butoxycarbonyl)amino]-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl}acetic acid

  • Molecular FormulaC17H22N2O5
  • Average mass334.367 Da
  • Monoisotopic mass334.152863 Da
  • ChemSpider ID15025588

More details:






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

[3-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetic acid [ACD/IUPAC Name]
[3-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]essigsäure [German] [ACD/IUPAC Name]
{3-[(tert-Butoxycarbonyl)amino]-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl}acetic acid
103105-97-1 [RN]
1H-1-Benzazepine-1-acetic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-2,3,4,5-tetrahydro-2-oxo- [ACD/Index Name]
Acide [3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-2-oxo-2,3,4,5-tétrahydro-1H-1-benzazépin-1-yl]acétique [French] [ACD/IUPAC Name]
(3-N-Boc-amino-2-oxo-2,3,4,5-tetrahydro-
(3-N-Boc-amino-2-oxo-2,3,4,5-tetrahydro-benzo[b]azepin-1-yl)-acetic acid
(3-N-BOC-AMINO-2-OXO-2,3,4,5-TETRAHYDRO-BENZO[B]AZEPIN-1-YL)-ACETICACID
(3-tert-Butoxycarbonylamino-2-oxo-2,3,4,5-tetrahydro-benzo[b]azepin-1-yl)-acetic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 603.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 318.8±31.5 °C
Index of Refraction: 1.580
Molar Refractivity: 86.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.72
ACD/LogD (pH 7.4): -1.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 56.5±5.0 dyne/cm
Molar Volume: 260.7±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-010  (Modified Grain method)
    Subcooled liquid VP: 3.29E-008 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):  170.1
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10890 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.949E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -10.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8215
   Biowin2 (Non-Linear Model)     :   0.8113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4370  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9280  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1093
   Biowin6 (MITI Non-Linear Model):   0.0343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6760
 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):  4.39E-006 Pa (3.29E-008 mm Hg)
  Log Koa (Koawin est  ): 12.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.684 
       Octanol/air (Koa) model:  0.493 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.7727 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.148 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.18
      Log Koc:  1.950 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.01E+009  hours   (4.208E+007 days)
    Half-Life from Model Lake : 1.102E+010  hours   (4.591E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.0004          6.3          1000       
   Water     24.2            900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.39e+003 hr




                    

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