ChemSpider 2D Image | 2-{[5-(5-Chloro-2-methylphenyl)-2-furyl]methylene}-1H-indene-1,3(2H)-dione | C21H13ClO3

2-{[5-(5-Chloro-2-methylphenyl)-2-furyl]methylene}-1H-indene-1,3(2H)-dione

  • Molecular FormulaC21H13ClO3
  • Average mass348.779 Da
  • Monoisotopic mass348.055328 Da
  • ChemSpider ID740991

More details:






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

1H-Indene-1,3(2H)-dione, 2-[[5-(5-chloro-2-methylphenyl)-2-furanyl]methylene]- [ACD/Index Name]
2-{[5-(5-Chlor-2-methylphenyl)-2-furyl]methylen}-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{[5-(5-Chloro-2-methylphenyl)-2-furyl]methylene}-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-{[5-(5-Chloro-2-méthylphényl)-2-furyl]méthylène}-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]indene-1,3-dione
2-[5-(5-Chloro-2-methyl-phenyl)-furan-2-ylmethylene]-indan-1,3-dione
2-{[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene}-1H-indene-1,3(2H)-dione
723741-33-1 [RN]
AC1LI2ZB
AGN-PC-0JWYS8
More...

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

AO-081/40681144 [DBID]
ZINC00382257 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 532.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.8±30.1 °C
Index of Refraction: 1.674
Molar Refractivity: 95.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.38
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 5383.61
ACD/KOC (pH 5.5): 16304.02
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 5383.61
ACD/KOC (pH 7.4): 16304.02
Polar Surface Area: 47 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 255.6±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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-010  (Modified Grain method)
    Subcooled liquid VP: 3.12E-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):  0.07738
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010246 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.928E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -9.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4674
   Biowin2 (Non-Linear Model)     :   0.0135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1020  (months      )
   Biowin4 (Primary Survey Model) :   3.0662  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0378
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6541
 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):  4.16E-006 Pa (3.12E-008 mm Hg)
  Log Koa (Koawin est  ): 15.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.721 
       Octanol/air (Koa) model:  612 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.1881 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.031 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.395E+004
      Log Koc:  4.531 

 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 = 2.888 (BCF = 772.2)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.981E+008  hours   (8.254E+006 days)
    Half-Life from Model Lake : 2.161E+009  hours   (9.004E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.97  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       0.000628        3.1          1000       
   Water     3.13            1.44e+003    1000       
   Soil      54.9            2.88e+003    1000       
   Sediment  42              1.3e+004     0          
     Persistence Time: 4.75e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement