ChemSpider 2D Image | (1E)-1-(1,3,3-Trimethyl-1,3-dihydro-2H-indol-2-ylidene)acetone | C14H17NO

(1E)-1-(1,3,3-Trimethyl-1,3-dihydro-2H-indol-2-ylidene)acetone

  • Molecular FormulaC14H17NO
  • Average mass215.291 Da
  • Monoisotopic mass215.131012 Da
  • ChemSpider ID613474

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-(1,3,3-Trimethyl-1,3-dihydro-2H-indol-2-yliden)aceton [German] [ACD/IUPAC Name]
(1E)-1-(1,3,3-Trimethyl-1,3-dihydro-2H-indol-2-ylidene)acetone [ACD/IUPAC Name]
(1E)-1-(1,3,3-Triméthyl-1,3-dihydro-2H-indol-2-ylidène)acétone [French] [ACD/IUPAC Name]
2-Propanone, 1-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-, (1E)- [ACD/Index Name]
(1e)-1-(1,3,3-trimethyl-1,3-dihydro-2h-indol-2-ylidene)propan-2-one
(1E)-1-(1,3,3-trimethylindol-2-ylidene)propan-2-one
1-(1,3,3-trimethyl-2,3-dihydro-1h-indol-2-yliden)acetone
1-(1,3,3-trimethylindolin-2-ylidene)acetone
1-[(2E)-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]propan-2-one
55367-73-2 [RN]

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

NSC355948 [DBID]
ZINC00087095 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 319.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 112.6±17.3 °C
Index of Refraction: 1.588
Molar Refractivity: 67.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.83
ACD/KOC (pH 5.5): 635.23
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.83
ACD/KOC (pH 7.4): 635.24
Polar Surface Area: 20 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 198.8±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000235  (Modified Grain method)
    Subcooled liquid VP: 0.00118 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):  94.2
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.637 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 :   6.43E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.067E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -5.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2627
   Biowin2 (Non-Linear Model)     :   0.0116
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2340  (months      )
   Biowin4 (Primary Survey Model) :   3.0735  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2129
   Biowin6 (MITI Non-Linear Model):   0.0624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7384
 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):  0.157 Pa (0.00118 mm Hg)
  Log Koa (Koawin est  ): 8.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-005 
       Octanol/air (Koa) model:  0.0001 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000688 
       Mackay model           :  0.00152 
       Octanol/air (Koa) model:  0.00794 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.5230 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.021 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.472500 E-17 cm3/molecule-sec
      Half-Life =     2.425 Days (at 7E11 mol/cm3)
      Half-Life =     58.209 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  203.1
      Log Koc:  2.308 

 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 = 1.633 (BCF = 42.96)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.336E+004  hours   (556.8 days)
    Half-Life from Model Lake : 1.459E+005  hours   (6079 days)

 Removal In Wastewater Treatment:
    Total removal:               5.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.0845          3.78         1000       
   Water     14.7            1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.396           1.3e+004     0          
     Persistence Time: 1.71e+003 hr

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