ChemSpider 2D Image | 3,3-Bis(5-methyl-2-furyl)-1,3-dihydro-2H-indol-2-one | C18H15NO3

3,3-Bis(5-methyl-2-furyl)-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC18H15NO3
  • Average mass293.317 Da
  • Monoisotopic mass293.105194 Da
  • ChemSpider ID2032600

More details:

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

2H-Indol-2-one, 1,3-dihydro-3,3-bis(5-methyl-2-furanyl)- [ACD/Index Name]
3,3-Bis(5-methyl-2-furyl)-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
3,3-Bis(5-methyl-2-furyl)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
3,3-Bis(5-méthyl-2-furyl)-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
201023-33-8 [RN]
3,3-bis(5-methyl-2-furyl)-1,3-dihydro-2H-indol-2-one (en)
3,3-bis(5-methylfuran-2-yl)-1,3-dihydro-2H-indol-2-one
3,3-bis(5-methylfuran-2-yl)-1H-indol-2-one
AC1MBIY7
AGN-PC-0KKI4E
More...

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

BIM-0020071.P001 [DBID]
CBMicro_020111 [DBID]
ZINC03846759 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 427.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 212.4±28.7 °C
Index of Refraction: 1.596
Molar Refractivity: 80.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 509.22
ACD/KOC (pH 5.5): 3014.43
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 509.22
ACD/KOC (pH 7.4): 3014.42
Polar Surface Area: 55 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 236.0±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-009  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  3.602
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1669 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.672E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -9.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7435
   Biowin2 (Non-Linear Model)     :   0.7243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1349  (months      )
   Biowin4 (Primary Survey Model) :   3.3395  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1824
   Biowin6 (MITI Non-Linear Model):   0.0439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5730
 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):  3.51E-005 Pa (2.63E-007 mm Hg)
  Log Koa (Koawin est  ): 13.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0856 
       Octanol/air (Koa) model:  5.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.756 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.814 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.803E+004
      Log Koc:  4.682 

 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 = 2.520 (BCF = 331.2)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.602E+007  hours   (2.334E+006 days)
    Half-Life from Model Lake : 6.111E+008  hours   (2.546E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.000435        1.28         1000       
   Water     8.3             1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  3.85            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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