ChemSpider 2D Image | 2-Methyl-2-propanyl 3-bromo-5,6-dihydro-1'H-spiro[imidazo[2,1-b][3]benzazepine-11,4'-piperidine]-1'-carboxylate | C21H26BrN3O2

2-Methyl-2-propanyl 3-bromo-5,6-dihydro-1'H-spiro[imidazo[2,1-b][3]benzazepine-11,4'-piperidine]-1'-carboxylate

  • Molecular FormulaC21H26BrN3O2
  • Average mass432.354 Da
  • Monoisotopic mass431.120819 Da
  • ChemSpider ID10746870

More details:

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

2-Methyl-2-propanyl 3-bromo-5,6-dihydro-1'H-spiro[imidazo[2,1-b][3]benzazepine-11,4'-piperidine]-1'-carboxylate [ACD/IUPAC Name]
Spiro[11H-imidazo[2,1-b][3]benzazepine-11,4'-piperidine]-1'-carboxylic acid, 3-bromo-5,6-dihydro-, 1,1-dimethylethyl ester [ACD/Index Name]
279254-14-7 [RN]
MFCD12198790
N1(C(=O)OC(C)(C)C)CCC2(C3=NC=C(N3CCc3c2cccc3)Br)CC1
t-Butyl 3-bromo-5,6-dihydrospiro[benzo[d]imidazo[1,2-a]azepine-11,4'-piperidine]-1'-carboxylate
TERT-BUTYL 3-BROMO-5,6-DIHYDROSPIRO[BENZO[D]IMIDAZO[1,2-A]AZEPINE-11,4'-PIPERIDINE]-1'-CARBOXYLATE
tert-butyl 3-bromo-5,6-dihydrospiro[benzo[d]imidazo[1,2-a]azepine-11,4-piperidine]-1-carboxylate(wx145001)
tert-butyl 3-bromospiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-1'-carboxylate
tert-butyl 6'-bromo-4',7'-diazaspiro[piperidine-4,2'-tricyclo[8.4.0.0³,?]tetradecane]-1'(14'),3',5',10',12'-pentaene-1-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 578.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.5±3.0 kJ/mol
    Flash Point: 303.5±30.1 °C
    Index of Refraction: 1.638
    Molar Refractivity: 110.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 416.16
    ACD/KOC (pH 5.5): 2261.07
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 682.95
    ACD/KOC (pH 7.4): 3710.59
    Polar Surface Area: 47 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 48.2±7.0 dyne/cm
    Molar Volume: 307.2±7.0 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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-010  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  0.0005859
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058698 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.65E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.427E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -9.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1977
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5619  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8887  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2303
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2701
 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):  2.17E-006 Pa (1.63E-008 mm Hg)
  Log Koa (Koawin est  ): 15.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38 
       Octanol/air (Koa) model:  1.48E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.5574 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.192 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.553E+005
      Log Koc:  5.191 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.520E-013  L/mol-sec
  Kb Half-Life at pH 8: 6.240E+010  years  
  Kb Half-Life at pH 7: 6.240E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.175 (BCF = 1.495e+004)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  8.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.407E+008  hours   (5.864E+006 days)
    Half-Life from Model Lake : 1.535E+009  hours   (6.397E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.37  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       0.000643        4.38         1000       
   Water     0.911           4.32e+003    1000       
   Soil      56.4            8.64e+003    1000       
   Sediment  42.7            3.89e+004    0          
     Persistence Time: 1.37e+004 hr

    Click to predict properties on the Chemicalize site


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