ChemSpider 2D Image | 2-(1-Phenyl-1H-pyrrol-2-ylmethylene)-indan-1,3-dione | C20H13NO2

2-(1-Phenyl-1H-pyrrol-2-ylmethylene)-indan-1,3-dione

  • Molecular FormulaC20H13NO2
  • Average mass299.323 Da
  • Monoisotopic mass299.094635 Da
  • ChemSpider ID627765

More details:






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

1H-Indene-1,3(2H)-dione, 2-[(1-phenyl-1H-pyrrol-2-yl)methylene]- [ACD/Index Name]
2-(1-Phenyl-1H-pyrrol-2-ylmethylene)-indan-1,3-dione
2-[(1-Phenyl-1H-pyrrol-2-yl)methylen]-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[(1-Phenyl-1H-pyrrol-2-yl)methylene]-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-[(1-Phényl-1H-pyrrol-2-yl)méthylène]-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[(1-phenyl-1H-pyrrol-2-yl)methylidene]-1H-indene-1,3(2H)-dione
2-[(1-phenylpyrrol-2-yl)methylene]indane-1,3-quinone
2-[(1-phenylpyrrol-2-yl)methylidene]indene-1,3-dione
347385-10-8 [RN]
AC1LEWQK
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-988/15131130 [DBID]
MLS000552467 [DBID]
SMR000145982 [DBID]
ZINC00119325 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 522.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 269.7±30.1 °C
Index of Refraction: 1.655
Molar Refractivity: 90.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 612.03
ACD/KOC (pH 5.5): 3438.55
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 612.03
ACD/KOC (pH 7.4): 3438.55
Polar Surface Area: 39 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 245.8±7.0 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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-009  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  4.105
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33513 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 :   5.40E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.024E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -13.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7468
   Biowin2 (Non-Linear Model)     :   0.4137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5147  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3763  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1619
   Biowin6 (MITI Non-Linear Model):   0.0484
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9482
 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):  1.93E-005 Pa (1.45E-007 mm Hg)
  Log Koa (Koawin est  ): 17.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  1.31E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.925 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.1990 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.086 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): 0.887 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.294E+004
      Log Koc:  4.112 

 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 = 1.597 (BCF = 39.58)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.876E+012  hours   (7.816E+010 days)
    Half-Life from Model Lake : 2.046E+013  hours   (8.527E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       3.52e-008       1.86         1000       
   Water     10.8            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.01            8.1e+003     0          
     Persistence Time: 1.9e+003 hr




                    

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