ChemSpider 2D Image | NSC 87623 | C10H12N2O

NSC 87623

  • Molecular FormulaC10H12N2O
  • Average mass176.215 Da
  • Monoisotopic mass176.094955 Da
  • ChemSpider ID226894

More details:






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

1-(6-amino-2,3-dihydro-1H-indol-1-yl)ethan-1-one
1-(6-Amino-2,3-dihydro-1H-indol-1-yl)ethanon [German] [ACD/IUPAC Name]
1-(6-Amino-2,3-dihydro-1H-indol-1-yl)ethanone [ACD/IUPAC Name]
1-(6-Amino-2,3-dihydro-1H-indol-1-yl)éthanone [French] [ACD/IUPAC Name]
1-(6-Amino-2,3-dihydro-indol-1-yl)ethanone
1-Acetyl-6-amino-2,3-dihydroindole
1-Acetyl-6-aminoindoline
62368-29-0 [RN]
6-Amino-N-acetylindoline
Ethanone, 1-(6-amino-2,3-dihydro-1H-indol-1-yl)- [ACD/Index Name]
More...

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

MFCD00056021 [DBID]
A7675_SIGMA [DBID]
CCRIS 4693 [DBID]
NCIOpen2_001034 [DBID]
NSC87623 [DBID]
ZINC00153931 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-21263]
    • Safety:

      20/21/22 Novochemy [NC-21263]
      20/21/36/37/39 Novochemy [NC-21263]
      GHS07; GHS09 Novochemy [NC-21263]
      H304; H332; H403 Novochemy [NC-21263]
      Harmful/Irritant/Keep Cold SynQuest 4H56-1-G6
      Harmful/Keep Cold SynQuest 4H56-1-G6, 65046
      P332+P313; P305+P351+P338 Novochemy [NC-21263]
      R22 Novochemy [NC-21263]
      Warning Novochemy [NC-21263]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 453.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 227.9±28.7 °C
Index of Refraction: 1.628
Molar Refractivity: 50.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.48
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.00
ACD/KOC (pH 5.5): 74.49
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 3.28
ACD/KOC (pH 7.4): 81.44
Polar Surface Area: 46 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 143.1±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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000297 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):  2.396e+004
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12123 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.939E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -9.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6947
   Biowin2 (Non-Linear Model)     :   0.8662
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5457  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1459
   Biowin6 (MITI Non-Linear Model):   0.0824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6173
 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):  0.0396 Pa (0.000297 mm Hg)
  Log Koa (Koawin est  ): 9.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.58E-005 
       Octanol/air (Koa) model:  0.000762 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00273 
       Mackay model           :  0.00602 
       Octanol/air (Koa) model:  0.0575 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.8517 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00438 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  157.7
      Log Koc:  2.198 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.582E+007  hours   (1.492E+006 days)
    Half-Life from Model Lake : 3.907E+008  hours   (1.628E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000297        1.26         1000       
   Water     44.7            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 995 hr




                    

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