ChemSpider 2D Image | 7-(Allyloxy)-3-(2-bromophenoxy)-4H-chromen-4-one | C18H13BrO4

7-(Allyloxy)-3-(2-bromophenoxy)-4H-chromen-4-one

  • Molecular FormulaC18H13BrO4
  • Average mass373.197 Da
  • Monoisotopic mass371.999725 Da
  • ChemSpider ID1281456

More details:

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

4H-1-Benzopyran-4-one, 3-(2-bromophenoxy)-7-(2-propen-1-yloxy)- [ACD/Index Name]
7-(Allyloxy)-3-(2-bromophenoxy)-4H-chromen-4-one [ACD/IUPAC Name]
7-(Allyloxy)-3-(2-bromophénoxy)-4H-chromén-4-one [French] [ACD/IUPAC Name]
7-(Allyloxy)-3-(2-bromphenoxy)-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-(2-bromophenoxy)-7-prop-2-enoxychromen-4-one
3-(2-bromophenoxy)-7-prop-2-enyloxychromen-4-one

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

ZINC01787459 [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: 477.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 242.4±28.7 °C
Index of Refraction: 1.625
Molar Refractivity: 89.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2538.30
ACD/KOC (pH 5.5): 9518.47
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2538.30
ACD/KOC (pH 7.4): 9518.47
Polar Surface Area: 45 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 252.9±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-008  (Modified Grain method)
    Subcooled liquid VP: 5.32E-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):  0.3176
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.060923 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.685E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -6.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8621
   Biowin2 (Non-Linear Model)     :   0.9108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0416  (months      )
   Biowin4 (Primary Survey Model) :   3.3649  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6038
   Biowin6 (MITI Non-Linear Model):   0.3635
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0421
 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):  7.09E-005 Pa (5.32E-007 mm Hg)
  Log Koa (Koawin est  ): 11.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0423 
       Octanol/air (Koa) model:  0.0716 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.604 
       Mackay model           :  0.772 
       Octanol/air (Koa) model:  0.851 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 262.4124 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.347 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.575000 E-17 cm3/molecule-sec
      Half-Life =     0.206 Days (at 7E11 mol/cm3)
      Half-Life =      4.933 Hrs
   Fraction sorbed to airborne particulates (phi): 0.688 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.09E+004
      Log Koc:  4.037 

 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 = 2.201 (BCF = 158.8)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.863E+005  hours   (7764 days)
    Half-Life from Model Lake : 2.033E+006  hours   (8.471E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.0147          0.816        1000       
   Water     9.21            1.44e+003    1000       
   Soil      70.1            2.88e+003    1000       
   Sediment  20.6            1.3e+004     0          
     Persistence Time: 2.24e+003 hr

Click to predict properties on the Chemicalize site


Advertisement