ChemSpider 2D Image | Chlorophacinone | C23H15ClO3

Chlorophacinone

  • Molecular FormulaC23H15ClO3
  • Average mass374.816 Da
  • Monoisotopic mass374.070984 Da
  • ChemSpider ID18286

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

1H-Indene-1,3(2H)-dione, 2-[(4-chlorophenyl)phenylacetyl]-
1H-Indene-1,3(2H)-dione, 2-[2-(4-chlorophenyl)-2-phenylacetyl]- [ACD/Index Name]
2-[(4-Chlorophenyl)(phenyl)acetyl]-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-[(4-Chlorophényl)(phényl)acétyl]-1H-indène-1,3(2H)-dione [French]
2-[(4-Chlorophenyl)phenylacetyl]-1H-indene-1,3(2H)-dione
2-[(4-Chlorphenyl)(phenyl)acetyl]-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[(p-Chlorophenyl)phenylacetyl]-1,3-indandione
2-[2-(4-Chlorophényl)-2-phénylacétyl]-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
223-003-0 [EINECS]
3691-35-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

34Y6E0063Y [DBID]
UNII:34Y6E0063Y [DBID]
45390_RIEDEL [DBID]
BRN 2063081 [DBID]
Caswell No. 211C [DBID]
EPA Pesticide Chemical Code 067707 [DBID]
HSDB 6432 [DBID]
LM 91 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 555.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 230.6±30.7 °C
Index of Refraction: 1.649
Molar Refractivity: 101.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 27.60
ACD/KOC (pH 5.5): 80.22
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 19.77
ACD/KOC (pH 7.4): 57.46
Polar Surface Area: 51 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 279.3±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-010  (Modified Grain method)
    MP  (exp database):  140 deg C
    VP  (exp database):  7.50E-10 mm Hg at 25 deg C
    Subcooled liquid VP: 1.03E-008 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.08856
       log Kow used: 5.50 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  100 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8605 mg/L
    Wat Sol (Exper. database match) =  100.00
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-014  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 3.70E-12  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.500E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -9.820  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  15.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5899
   Biowin2 (Non-Linear Model)     :   0.0352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0440  (months      )
   Biowin4 (Primary Survey Model) :   3.0113  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0659
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8062
 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):  1.37E-006 Pa (1.03E-008 mm Hg)
  Log Koa (Koawin est  ): 15.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18 
       Octanol/air (Koa) model:  513 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0045 E-12 cm3/molecule-sec
      Half-Life =     1.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.254 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.203E+005
      Log Koc:  5.080 

 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 = 2.692 (BCF = 492.2)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-012 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.064E+008  hours   (1.276E+007 days)
    Half-Life from Model Lake : 3.342E+009  hours   (1.393E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       0.000168        28.5         1000       
   Water     4.05            1.44e+003    1000       
   Soil      61.2            2.88e+003    1000       
   Sediment  34.7            1.3e+004     0          
     Persistence Time: 4.29e+003 hr




                    

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