ChemSpider 2D Image | 18-Bromo-6,7,9,10,18,19-hexahydro-17H-dibenzo[b,k][1,4,7,10,13]pentaoxacyclohexadecine | C19H21BrO5

18-Bromo-6,7,9,10,18,19-hexahydro-17H-dibenzo[b,k][1,4,7,10,13]pentaoxacyclohexadecine

  • Molecular FormulaC19H21BrO5
  • Average mass409.271 Da
  • Monoisotopic mass408.057220 Da
  • ChemSpider ID8844564

More details:

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

17H-Dibenzo[b,k][1,4,7,10,13]pentaoxacyclohexadecin, 18-bromo-6,7,9,10,18,19-hexahydro- [ACD/Index Name]
18-Brom-6,7,9,10,18,19-hexahydro-17H-dibenzo[b,k][1,4,7,10,13]pentaoxacyclohexadecin [German] [ACD/IUPAC Name]
18-Bromo-6,7,9,10,18,19-hexahydro-17H-dibenzo[b,k][1,4,7,10,13]pentaoxacyclohexadecine [ACD/IUPAC Name]
18-Bromo-6,7,9,10,18,19-hexahydro-17H-dibenzo[b,k][1,4,7,10,13]pentaoxacyclohexadécine [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 507.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 212.5±28.6 °C
Index of Refraction: 1.534
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 100.60
ACD/KOC (pH 5.5): 944.19
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 100.60
ACD/KOC (pH 7.4): 944.19
Polar Surface Area: 46 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 313.0±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-009  (Modified Grain method)
    Subcooled liquid VP: 1.19E-007 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):  0.04073
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.99685 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-012  atm-m3/mole
   Group Method:   3.15E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.067E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -9.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6868
   Biowin2 (Non-Linear Model)     :   0.1568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0825  (months      )
   Biowin4 (Primary Survey Model) :   3.5914  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5702
   Biowin6 (MITI Non-Linear Model):   0.0823
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2059
 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):  1.59E-005 Pa (1.19E-007 mm Hg)
  Log Koa (Koawin est  ): 13.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.189 
       Octanol/air (Koa) model:  19.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.872 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.6159 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.905 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.237E+004
      Log Koc:  4.627 

 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 = 2.644 (BCF = 440.3)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  3.76E+006  hours   (1.567E+005 days)
    Half-Life from Model Lake : 4.102E+007  hours   (1.709E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.0124          3.59         1000       
   Water     8.59            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  5.83            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

Click to predict properties on the Chemicalize site


Advertisement