ChemSpider 2D Image | N-{2-[3-(1,2-Dimethyl-1H-indol-3-yl)-2,2-dimethylcyclopropyl]ethyl}acetamide | C19H26N2O

N-{2-[3-(1,2-Dimethyl-1H-indol-3-yl)-2,2-dimethylcyclopropyl]ethyl}acetamide

  • Molecular FormulaC19H26N2O
  • Average mass298.422 Da
  • Monoisotopic mass298.204498 Da
  • ChemSpider ID3001241

More details:

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

Acetamide, N-[2-[3-(1,2-dimethyl-1H-indol-3-yl)-2,2-dimethylcyclopropyl]ethyl]- [ACD/Index Name]
N-{2-[3-(1,2-Dimethyl-1H-indol-3-yl)-2,2-dimethylcyclopropyl]ethyl}acetamid [German] [ACD/IUPAC Name]
N-{2-[3-(1,2-Dimethyl-1H-indol-3-yl)-2,2-dimethylcyclopropyl]ethyl}acetamide [ACD/IUPAC Name]
N-{2-[3-(1,2-Diméthyl-1H-indol-3-yl)-2,2-diméthylcyclopropyl]éthyl}acétamide [French] [ACD/IUPAC Name]
859140-44-6 [RN]
N-[2-[3-(1,2-dimethylindol-3-yl)-2,2-dimethylcyclopropyl]ethyl]acetamide

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 501.7±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 257.2±24.6 °C
    Index of Refraction: 1.589
    Molar Refractivity: 89.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 4.27
    ACD/BCF (pH 5.5): 1031.29
    ACD/KOC (pH 5.5): 4995.50
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 1031.30
    ACD/KOC (pH 7.4): 4995.50
    Polar Surface Area: 34 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 37.6±7.0 dyne/cm
    Molar Volume: 266.7±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.32E-009  (Modified Grain method)
    Subcooled liquid VP: 2.6E-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):  1.114
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.523E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -9.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7410
   Biowin2 (Non-Linear Model)     :   0.7096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1236  (months      )
   Biowin4 (Primary Survey Model) :   3.3321  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1961
   Biowin6 (MITI Non-Linear Model):   0.0499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1277
 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):  3.47E-005 Pa (2.6E-007 mm Hg)
  Log Koa (Koawin est  ): 13.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0865 
       Octanol/air (Koa) model:  17.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.758 
       Mackay model           :  0.874 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.4627 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.816 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.559E+005
      Log Koc:  5.193 

 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 = 2.953 (BCF = 897.3)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.467E+007  hours   (2.278E+006 days)
    Half-Life from Model Lake : 5.964E+008  hours   (2.485E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.000413        1.21         1000       
   Water     7.11            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  12.2            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

    Click to predict properties on the Chemicalize site


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