ChemSpider 2D Image | 4'-(2-Bromophenyl)-4'-azaspiro[cyclopropane-1,10'-tricyclo[5.2.1.0~2,6~]decane]-8'-ene-3',5'-dione | C17H14BrNO2

4'-(2-Bromophenyl)-4'-azaspiro[cyclopropane-1,10'-tricyclo[5.2.1.02,6]decane]-8'-ene-3',5'-dione

  • Molecular FormulaC17H14BrNO2
  • Average mass344.203 Da
  • Monoisotopic mass343.020782 Da
  • ChemSpider ID2136862

More details:

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

4'-(2-Bromophenyl)-4'-azaspiro[cyclopropane-1,10'-tricyclo[5.2.1.02,6]decane]-8'-ene-3',5'-dione [ACD/IUPAC Name]
2-(2-bromophenyl)-3a,4,7,7a-tetrahydro-1H-spiro[2-aza-4,7-methanoisoindole-8,1'-cyclopropane]-1,3(2H)-dione
331626-99-4 [RN]
4-(2-bromophenyl)-spiro[4-azatricyclo[5.2.1.02,6]dec[8]ene-10,1'-cyclopropane]-3,5-dione
7-(2-bromophenyl)-7-azaspiro[cyclopropane-1,10'-tricyclo[5.2.1.0<2,6>]decane]-11-ene-6,8-dione
AC1MEUSH
AGN-PC-0JV0D3
AKOS000366715
AKOS022013312
DUNOOAMAIHYNIR-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1306/0059389 [DBID]
AG-205/36812019 [DBID]
EU-0084698 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 543.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 282.3±30.1 °C
    Index of Refraction: 1.723
    Molar Refractivity: 81.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 48.97
    ACD/KOC (pH 5.5): 563.95
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 48.97
    ACD/KOC (pH 7.4): 563.95
    Polar Surface Area: 37 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 68.8±5.0 dyne/cm
    Molar Volume: 204.8±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-010  (Modified Grain method)
    Subcooled liquid VP: 4.91E-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):  47.59
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31906 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.377E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -5.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2894
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0904  (months      )
   Biowin4 (Primary Survey Model) :   3.0442  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0570
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1091
 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):  6.55E-006 Pa (4.91E-008 mm Hg)
  Log Koa (Koawin est  ): 8.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.458 
       Octanol/air (Koa) model:  6.98E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.00555 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.3566 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.750 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4175
      Log Koc:  3.621 

 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 = 1.238 (BCF = 17.3)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.812E+004  hours   (1588 days)
    Half-Life from Model Lake :  4.16E+005  hours   (1.733E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.16  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.0331          0.987        1000       
   Water     20.2            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  0.18            1.3e+004     0          
     Persistence Time: 1.38e+003 hr

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