ChemSpider 2D Image | Indole, 2,3-dihydro-1-(5-methyl-3-phenyl-4-isoxazolylcarbonyl)- | C19H16N2O2

Indole, 2,3-dihydro-1-(5-methyl-3-phenyl-4-isoxazolylcarbonyl)-

  • Molecular FormulaC19H16N2O2
  • Average mass304.342 Da
  • Monoisotopic mass304.121185 Da
  • ChemSpider ID470007

More details:

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

2,3-Dihydro-1H-indol-1-yl(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanon [German] [ACD/IUPAC Name]
2,3-Dihydro-1H-indol-1-yl(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone [ACD/IUPAC Name]
2,3-Dihydro-1H-indol-1-yl(5-méthyl-3-phényl-1,2-oxazol-4-yl)méthanone [French] [ACD/IUPAC Name]
Indole, 2,3-dihydro-1-(5-methyl-3-phenyl-4-isoxazolylcarbonyl)-
Methanone, (2,3-dihydro-1H-indol-1-yl)(5-methyl-3-phenyl-4-isoxazolyl)- [ACD/Index Name]
(2,3-Dihydro-indol-1-yl)-(5-methyl-3-phenyl-isoxazol-4-yl)-methanone
1-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]indoline
1-[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]indoline
1H-indole, 2,3-dihydro-1-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-
2,3-dihydro-1H-indol-1-yl(5-methyl-3-phenyl-4-isoxazolyl)methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0028186.P001 [DBID]
CBMicro_028203 [DBID]
MLS000107892 [DBID]
SMR000103856 [DBID]
ZINC00043172 [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: 526.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.1±30.1 °C
Index of Refraction: 1.630
Molar Refractivity: 86.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 134.32
ACD/KOC (pH 5.5): 1161.25
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 134.32
ACD/KOC (pH 7.4): 1161.28
Polar Surface Area: 46 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 244.2±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-009  (Modified Grain method)
    Subcooled liquid VP: 2.68E-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):  12
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5329 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.492E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -9.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0502
   Biowin2 (Non-Linear Model)     :   0.9870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3447  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0128
   Biowin6 (MITI Non-Linear Model):   0.0203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9861
 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):  3.57E-005 Pa (2.68E-007 mm Hg)
  Log Koa (Koawin est  ): 12.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.084 
       Octanol/air (Koa) model:  1.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.752 
       Mackay model           :  0.87 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.5004 E-12 cm3/molecule-sec
      Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.075 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.811 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.207E+004
      Log Koc:  4.506 

 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 = 1.991 (BCF = 97.93)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.371E+007  hours   (3.904E+006 days)
    Half-Life from Model Lake : 1.022E+009  hours   (4.259E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.000426        8.15         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.823           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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