ChemSpider 2D Image | 1-Acetyl-6-amino-3,3-dimethylindoline | C12H16N2O

1-Acetyl-6-amino-3,3-dimethylindoline

  • Molecular FormulaC12H16N2O
  • Average mass204.268 Da
  • Monoisotopic mass204.126266 Da
  • ChemSpider ID10609402

More details:

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

1-(6-amino-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)ethan-1-one
1-(6-Amino-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)ethanon [German] [ACD/IUPAC Name]
1-(6-Amino-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)ethanone [ACD/IUPAC Name]
1-(6-Amino-3,3-diméthyl-2,3-dihydro-1H-indol-1-yl)éthanone [French] [ACD/IUPAC Name]
1-(6-Amino-3,3-dimethylindolin-1-yl)ethanone
1-Acetyl-6-amino-3,3-dimethylindoline
453562-71-5 [RN]
Ethanone, 1-(6-amino-2,3-dihydro-3,3-dimethyl-1H-indol-1-yl)- [ACD/Index Name]
MFCD07636699 [MDL number]
[453562-71-5] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 429.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 213.8±28.7 °C
    Index of Refraction: 1.577
    Molar Refractivity: 60.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.52
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 7.61
    ACD/KOC (pH 5.5): 144.82
    ACD/LogD (pH 7.4): 1.51
    ACD/BCF (pH 7.4): 8.34
    ACD/KOC (pH 7.4): 158.75
    Polar Surface Area: 46 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 181.5±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000138 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):  3130
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1814.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.073E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -8.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4428
   Biowin2 (Non-Linear Model)     :   0.3035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3465  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4966  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1866
   Biowin6 (MITI Non-Linear Model):   0.0655
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9889
 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):  0.0184 Pa (0.000138 mm Hg)
  Log Koa (Koawin est  ): 10.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000163 
       Octanol/air (Koa) model:  0.00327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00585 
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  0.208 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.4511 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  387.4
      Log Koc:  2.588 

 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 = 0.313 (BCF = 2.056)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.185E+007  hours   (9.103E+005 days)
    Half-Life from Model Lake : 2.383E+008  hours   (9.931E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.000463        1.26         1000       
   Water     36.2            900          1000       
   Soil      63.7            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.13e+003 hr

    Click to predict properties on the Chemicalize site


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