ChemSpider 2D Image | Anisindione | C16H12O3

Anisindione

  • Molecular FormulaC16H12O3
  • Average mass252.265 Da
  • Monoisotopic mass252.078644 Da
  • ChemSpider ID2112

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Featured data source



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

117-37-3 [RN]
1H-Indene-1,3(2H)-dione, 2-(4-methoxyphenyl)- [ACD/Index Name]
2-(4-Methoxyphenyl)-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(4-methoxyphenyl)indane-1,3-dione
2-[4-(methyloxy)phenyl]-1H-indene-1,3(2H)-dione
204-186-6 [EINECS]
854
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2429/0102869 [DBID]
BRN 1880681 [DBID]
DivK1c_000336 [DBID]
HSDB 3205 [DBID]
KBio1_000336 [DBID]
KBio2_001835 [DBID]
KBio2_004403 [DBID]
KBio2_006971 [DBID]
KBio3_002410 [DBID]
KBioGR_000986 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 443.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 199.8±28.8 °C
Index of Refraction: 1.616
Molar Refractivity: 69.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.45
ACD/KOC (pH 5.5): 983.02
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 100.72
ACD/KOC (pH 7.4): 930.12
Polar Surface Area: 43 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 199.7±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) =  2.90
    Log Kow (Exper. database match) =  2.88
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-007  (Modified Grain method)
    MP  (exp database):  156.5 deg C
    Subcooled liquid VP: 1.01E-005 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):  79.76
       log Kow used: 2.88 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.898E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (exp database)
  Log Kaw used:  -8.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8277
   Biowin2 (Non-Linear Model)     :   0.7934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4638  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4487
   Biowin6 (MITI Non-Linear Model):   0.3718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6941
 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):  0.00135 Pa (1.01E-005 mm Hg)
  Log Koa (Koawin est  ): 11.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00223 
       Octanol/air (Koa) model:  0.161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0745 
       Mackay model           :  0.151 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1546 E-12 cm3/molecule-sec
      Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.559 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  243.9
      Log Koc:  2.387 

 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 = 0.678 (BCF = 4.76)
       log Kow used: 2.88 (expkow database)

 Volatilization from Water:
    Henry LC:  2.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.286E+007  hours   (1.369E+006 days)
    Half-Life from Model Lake : 3.585E+008  hours   (1.494E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       0.000248        9.12         1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.234           8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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