ChemSpider 2D Image | haloxon | C14H14Cl3O6P

haloxon

  • Molecular FormulaC14H14Cl3O6P
  • Average mass415.590 Da
  • Monoisotopic mass413.959351 Da
  • ChemSpider ID9082

More details:






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

2041
206-289-1 [EINECS]
321-55-1 [RN]
3-Chloro-4-methyl-2-oxo-2H-chromen-7-yl bis(2-chloroethyl) phosphate
3-Chloro-4-methylumbelliferone Di(2-chloroethyl) Phosphate
3-Chloro-7-hydroxy-4-methyl-2H-1-benzopyran-2-one Bis(chloroethyl) Phosphate
3-Chloro-7-hydroxy-4-methylcoumarin Bis(2-chloroethyl) Phosphate
7-[[Bis(2-chloroethoxy)phosphinyl]oxy]-3-chloro-4-methyl-2H-1-benzopyran-2-one
Bis(2-chlorethyl)-3-chlor-4-methyl-2-oxo-2H-chromen-7-ylphosphat [German] [ACD/IUPAC Name]
Bis(2-chloroethyl) 3-chloro-4-methyl-2-oxo-2H-chromen-7-yl phosphate [ACD/IUPAC Name]
More...

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

T8KXA37068 [DBID]
AI3-50680 [DBID]
BRN 1271357 [DBID]
UNII:T8KXA37068 [DBID]
UNII-T8KXA37068 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 504.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 438.8±37.7 °C
Index of Refraction: 1.561
Molar Refractivity: 89.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 300.31
ACD/KOC (pH 5.5): 2065.63
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 300.31
ACD/KOC (pH 7.4): 2065.63
Polar Surface Area: 81 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 53.1±5.0 dyne/cm
Molar Volume: 276.4±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-008  (Modified Grain method)
    MP  (exp database):  91 deg C
    Subcooled liquid VP: 8.76E-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):  4.397
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.887 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Esters (phosphate)
       Vinyl/Allyl Halides
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.512E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -8.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7036
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0552  (months      )
   Biowin4 (Primary Survey Model) :   3.6406  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2002
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2291
 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):  1.17E-005 Pa (8.76E-008 mm Hg)
  Log Koa (Koawin est  ): 12.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.257 
       Octanol/air (Koa) model:  0.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.3842 E-12 cm3/molecule-sec
      Half-Life =     0.405 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.865 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.951950 E-17 cm3/molecule-sec
      Half-Life =     0.587 Days (at 7E11 mol/cm3)
      Half-Life =     14.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  314
      Log Koc:  2.497 

 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 = 0.996 (BCF = 9.905)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.074E+007  hours   (1.697E+006 days)
    Half-Life from Model Lake : 4.444E+008  hours   (1.852E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.00158         5.76         1000       
   Water     9.92            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.423           1.3e+004     0          
     Persistence Time: 2.74e+003 hr




                    

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