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Search term: 4477808 (Found by CSID)
ChemSpider 2D Image | (3E)-3-(3-Methyl-2-buten-1-ylidene)-1,3-dihydro-2H-indol-2-one | C13H13NO

(3E)-3-(3-Methyl-2-buten-1-ylidene)-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC13H13NO
  • Average mass199.248 Da
  • Monoisotopic mass199.099716 Da
  • ChemSpider ID4477808

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3-(3-Methyl-2-buten-1-yliden)-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
(3E)-3-(3-Methyl-2-buten-1-ylidene)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
(3E)-3-(3-Méthyl-2-butén-1-ylidène)-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
2H-Indol-2-one, 1,3-dihydro-3-(3-methyl-2-buten-1-ylidene)-, (3E)- [ACD/Index Name]
(E)-3-(3'-Methyl-2'-butenylidene)-2-indolinone
2H-INDOL-2-ONE, 1,3-DIHYDRO-3-(3-METHYL-2-BUTENYLIDENE)-, (3E)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 407.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 243.2±11.7 °C
Index of Refraction: 1.644
Molar Refractivity: 62.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 70.44
ACD/KOC (pH 5.5): 731.58
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 70.44
ACD/KOC (pH 7.4): 731.59
Polar Surface Area: 29 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 171.2±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-006  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  84.71
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.190E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -7.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8628
   Biowin2 (Non-Linear Model)     :   0.9464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7046  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7657  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2921
   Biowin6 (MITI Non-Linear Model):   0.1463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4197
 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):  0.00353 Pa (2.65E-005 mm Hg)
  Log Koa (Koawin est  ): 10.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000849 
       Octanol/air (Koa) model:  0.00444 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0298 
       Mackay model           :  0.0636 
       Octanol/air (Koa) model:  0.262 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.3771 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.977 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   410.670013 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.018 Min
   Fraction sorbed to airborne particulates (phi): 0.0467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  714.2
      Log Koc:  2.854 

 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 = 1.750 (BCF = 56.19)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.031E+005  hours   (1.68E+004 days)
    Half-Life from Model Lake : 4.398E+006  hours   (1.833E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.00254         0.0648       1000       
   Water     17.9            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  0.613           8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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