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ChemSpider 2D Image | 2,2'-Methylenebis(1H-indene-1,3(2H)-dione) | C19H12O4

2,2'-Methylenebis(1H-indene-1,3(2H)-dione)

  • Molecular FormulaC19H12O4
  • Average mass304.296 Da
  • Monoisotopic mass304.073547 Da
  • ChemSpider ID230180

More details:

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

1H-Indene-1,3(2H)-dione, 2,2'-methylenebis- [ACD/Index Name]
2,2'-Methylenbis(1H-inden-1,3(2H)-dion) [German] [ACD/IUPAC Name]
2,2'-Methylenebis(1H-indene-1,3(2H)-dione) [ACD/IUPAC Name]
2,2'-Méthylènebis(1H-indène-1,3(2H)-dione) [French] [ACD/IUPAC Name]
2,2'-METHANEDIYLBIS(1H-INDENE-1,3(2H)-DIONE)
2-[(1,3-DIOXO-2,3-DIHYDRO-1H-INDEN-2-YL)METHYL]-2,3-DIHYDRO-1H-INDENE-1,3-DIONE
2-[(1,3-DIOXO-2H-INDEN-2-YL)METHYL]-2H-INDENE-1,3-DIONE
22135-01-9 [RN]
22253-33-4 [RN]
4-(1,2,4,4A,5,6-HEXAHYDRO-3H-PYRAZINO[1,2-A]QUINOLIN-3-YL)BUTAN-1-OL

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

NSC95511 [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: 548.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 242.1±15.7 °C
Index of Refraction: 1.661
Molar Refractivity: 80.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 215.66
ACD/KOC (pH 5.5): 1627.35
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 153.32
ACD/KOC (pH 7.4): 1156.95
Polar Surface Area: 68 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 63.7±3.0 dyne/cm
Molar Volume: 216.7±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-010  (Modified Grain method)
    Subcooled liquid VP: 5.93E-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):  601.8
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1964.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.42E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.724E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -13.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6300
   Biowin2 (Non-Linear Model)     :   0.0421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4368  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4178
   Biowin6 (MITI Non-Linear Model):   0.1426
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3900
 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):  7.91E-006 Pa (5.93E-008 mm Hg)
  Log Koa (Koawin est  ): 14.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.379 
       Octanol/air (Koa) model:  225 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4226 E-12 cm3/molecule-sec
      Half-Life =     0.614 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.367 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.062E+004
      Log Koc:  4.026 

 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 = -0.382 (BCF = 0.4151)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  8.42E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.213E+012  hours   (5.054E+010 days)
    Half-Life from Model Lake : 1.323E+013  hours   (5.514E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       2.06e-007       14.7         1000       
   Water     32.9            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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