ChemSpider 2D Image | MRS1067 | C19H16Cl2O3

MRS1067

  • Molecular FormulaC19H16Cl2O3
  • Average mass363.234 Da
  • Monoisotopic mass362.047638 Da
  • ChemSpider ID221455

More details:






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

3,6-Dichlor-2-(2-isopropoxy-4-methylphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
3,6-Dichloro-2-(2-isopropoxy-4-methylphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
3,6-Dichloro-2-(2-isopropoxy-4-méthylphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
3,6-dichloro-2-[4-methyl-2-(propan-2-yloxy)phenyl]-4H-chromen-4-one
3,6-dichloro-2'-isopropyloxy-4'-methylflavone
4H-1-Benzopyran-4-one, 3,6-dichloro-2-[4-methyl-2-(1-methylethoxy)phenyl]- [ACD/Index Name]
MRS1067
3,6-Dichloro-2-(2-isopropoxy-4-methyl-phenyl)-chromen-4-one
3,6-dichloro-2-(4-methyl-2-propan-2-yloxyphenyl)chromen-4-one
70460-45-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC74899 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 482.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 179.5±27.7 °C
Index of Refraction: 1.618
Molar Refractivity: 94.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 9729.23
ACD/KOC (pH 5.5): 24903.25
ACD/LogD (pH 7.4): 5.55
ACD/BCF (pH 7.4): 9729.23
ACD/KOC (pH 7.4): 24903.25
Polar Surface Area: 36 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 269.9±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-008  (Modified Grain method)
    Subcooled liquid VP: 6.03E-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):  0.02707
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0056335 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.242E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -7.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6061
   Biowin2 (Non-Linear Model)     :   0.1983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8031  (months      )
   Biowin4 (Primary Survey Model) :   3.1212  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1879
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8861
 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):  8.04E-005 Pa (6.03E-007 mm Hg)
  Log Koa (Koawin est  ): 13.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0373 
       Octanol/air (Koa) model:  4.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.574 
       Mackay model           :  0.749 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.8919 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.627 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.501500 E-17 cm3/molecule-sec
      Half-Life =     0.763 Days (at 7E11 mol/cm3)
      Half-Life =     18.318 Hrs
   Fraction sorbed to airborne particulates (phi): 0.662 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.353E+004
      Log Koc:  4.131 

 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 = 3.220 (BCF = 1660)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.049E+005  hours   (2.104E+004 days)
    Half-Life from Model Lake : 5.508E+006  hours   (2.295E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.01  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       0.0101          2.76         1000       
   Water     2.18            1.44e+003    1000       
   Soil      43.7            2.88e+003    1000       
   Sediment  54.1            1.3e+004     0          
     Persistence Time: 4.91e+003 hr




                    

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