ChemSpider 2D Image | 4-(2,3-Dichlorophenyl)-7,7-dimethyl-4,6,7,8-tetrahydro-2H-chromene-2,5(3H)-dione | C17H16Cl2O3

4-(2,3-Dichlorophenyl)-7,7-dimethyl-4,6,7,8-tetrahydro-2H-chromene-2,5(3H)-dione

  • Molecular FormulaC17H16Cl2O3
  • Average mass339.213 Da
  • Monoisotopic mass338.047638 Da
  • ChemSpider ID4098937

More details:

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

2H-1-Benzopyran-2,5(3H)-dione, 4-(2,3-dichlorophenyl)-4,6,7,8-tetrahydro-7,7-dimethyl- [ACD/Index Name]
4-(2,3-Dichlorophenyl)-7,7-dimethyl-4,6,7,8-tetrahydro-2H-chromene-2,5(3H)-dione [ACD/IUPAC Name]
4-(2,3-Dichlorophényl)-7,7-diméthyl-4,6,7,8-tétrahydro-2H-chromène-2,5(3H)-dione [French] [ACD/IUPAC Name]
4-(2,3-Dichlorphenyl)-7,7-dimethyl-4,6,7,8-tetrahydro-2H-chromen-2,5(3H)-dion [German] [ACD/IUPAC Name]
4-(2,3-dichlorophenyl)-7,7-dimethyl-3H-4,6,7,8-tetrahydrochromene-2,5-dione
4-(2,3-Dichloro-phenyl)-7,7-dimethyl-4,6,7,8-tetrahydro-3H-chromene-2,5-dione

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

A3492/0148069 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 470.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 181.5±27.7 °C
Index of Refraction: 1.596
Molar Refractivity: 84.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1301.31
ACD/KOC (pH 5.5): 5900.27
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1301.31
ACD/KOC (pH 7.4): 5900.27
Polar Surface Area: 43 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 249.0±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.37E-009  (Modified Grain method)
    Subcooled liquid VP: 3.74E-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):  2.94
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24695 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.271E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -6.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2730
   Biowin2 (Non-Linear Model)     :   0.0336
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8671  (months      )
   Biowin4 (Primary Survey Model) :   3.0124  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3193
   Biowin6 (MITI Non-Linear Model):   0.0656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4096
 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):  4.99E-005 Pa (3.74E-007 mm Hg)
  Log Koa (Koawin est  ): 9.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0602 
       Octanol/air (Koa) model:  0.0023 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.685 
       Mackay model           :  0.828 
       Octanol/air (Koa) model:  0.155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.0375 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.222 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.756 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3421
      Log Koc:  3.534 

 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 = 2.355 (BCF = 226.6)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.42E+004  hours   (1842 days)
    Half-Life from Model Lake : 4.823E+005  hours   (2.01E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.0356          1.47         1000       
   Water     12.8            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  3.57            1.3e+004     0          
     Persistence Time: 1.77e+003 hr

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