ChemSpider 2D Image | 1-(4-Bromophenoxy)-3-nitrodibenzo[b,f]oxepine | C20H12BrNO4

1-(4-Bromophenoxy)-3-nitrodibenzo[b,f]oxepine

  • Molecular FormulaC20H12BrNO4
  • Average mass410.218 Da
  • Monoisotopic mass408.994965 Da
  • ChemSpider ID2835229

More details:

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

1-(4-Bromophenoxy)-3-nitrodibenzo[b,f]oxepine [ACD/IUPAC Name]
1-(4-Bromophénoxy)-3-nitrodibenzo[b,f]oxépine [French] [ACD/IUPAC Name]
1-(4-Bromphenoxy)-3-nitrodibenzo[b,f]oxepin [German] [ACD/IUPAC Name]
Dibenz[b,f]oxepin, 1-(4-bromophenoxy)-3-nitro- [ACD/Index Name]
1-(4-bromophenoxy)-3-nitrodibenzo[b,f]oxepin
1-(4-Bromo-phenoxy)-3-nitro-dibenzo[b,f]oxepine

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

A2854/0120377 [DBID]
EU-0053397 [DBID]
ZINC03620558 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 495.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 253.4±28.7 °C
Index of Refraction: 1.676
Molar Refractivity: 100.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.37
ACD/LogD (pH 5.5): 6.00
ACD/BCF (pH 5.5): 21533.57
ACD/KOC (pH 5.5): 43977.49
ACD/LogD (pH 7.4): 6.00
ACD/BCF (pH 7.4): 21533.57
ACD/KOC (pH 7.4): 43977.49
Polar Surface Area: 64 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 266.8±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) =  6.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-010  (Modified Grain method)
    Subcooled liquid VP: 3.08E-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):  0.0001465
       log Kow used: 6.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00054144 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-010  atm-m3/mole
   Group Method:   2.13E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.175E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.74  (KowWin est)
  Log Kaw used:  -7.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4007
   Biowin2 (Non-Linear Model)     :   0.0754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8708  (months      )
   Biowin4 (Primary Survey Model) :   3.1482  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0441
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1233
 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):  4.11E-006 Pa (3.08E-008 mm Hg)
  Log Koa (Koawin est  ): 14.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.731 
       Octanol/air (Koa) model:  78.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.7453 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.079 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.114E+006
      Log Koc:  6.047 

 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 = 4.490 (BCF = 3.094e+004)
       log Kow used: 6.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.567E+005  hours   (2.32E+004 days)
    Half-Life from Model Lake : 6.074E+006  hours   (2.531E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.69  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.91  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       0.00843         0.865        1000       
   Water     1.7             1.44e+003    1000       
   Soil      32.2            2.88e+003    1000       
   Sediment  66.1            1.3e+004     0          
     Persistence Time: 4.55e+003 hr

Click to predict properties on the Chemicalize site


Advertisement