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Search term: MF = 'C_{18}H_{16}BrNO_{2}'
ChemSpider 2D Image | 4'-(3-Bromo-4-methylphenyl)-4'-azaspiro[cyclopropane-1,10'-tricyclo[5.2.1.0~2,6~]decane]-8'-ene-3',5'-dione | C18H16BrNO2

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

  • Molecular FormulaC18H16BrNO2
  • Average mass358.229 Da
  • Monoisotopic mass357.036438 Da
  • ChemSpider ID2120940

More details:

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

4'-(3-Bromo-4-methylphenyl)-4'-azaspiro[cyclopropane-1,10'-tricyclo[5.2.1.02,6]decane]-8'-ene-3',5'-dione [ACD/IUPAC Name]
2-(3-bromo-4-methylphenyl)-3a,4,7,7a-tetrahydro-1H-spiro[2-aza-4,7-methanoisoindole-8,1'-cyclopropane]-1,3(2H)-dione
noname

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

BAS 01950035 [DBID]
BIM-0019659.P001 [DBID]
CBMicro_019764 [DBID]
EU-0042416 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 581.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.4±30.1 °C
Index of Refraction: 1.706
Molar Refractivity: 85.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 99.77
ACD/KOC (pH 5.5): 938.66
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.77
ACD/KOC (pH 7.4): 938.66
Polar Surface Area: 37 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 65.8±5.0 dyne/cm
Molar Volume: 220.6±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-010  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  7.007
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.099051 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.668E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -5.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3374
   Biowin2 (Non-Linear Model)     :   0.0074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9845  (months      )
   Biowin4 (Primary Survey Model) :   2.9554  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0485
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3855
 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):  3.33E-006 Pa (2.5E-008 mm Hg)
  Log Koa (Koawin est  ): 9.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  0.00047 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.0362 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.5155 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.614 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): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6762
      Log Koc:  3.830 

 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 = 1.912 (BCF = 81.61)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.529E+004  hours   (1471 days)
    Half-Life from Model Lake : 3.852E+005  hours   (1.605E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.0271          0.964        1000       
   Water     14.5            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  0.943           1.3e+004     0          
     Persistence Time: 1.62e+003 hr

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