ChemSpider 2D Image | NL7939000 | C9H7NO2

NL7939000

  • Molecular FormulaC9H7NO2
  • Average mass161.157 Da
  • Monoisotopic mass161.047684 Da
  • ChemSpider ID15517

More details:

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

1H-Indole-2,3-dione, 1-methyl- [ACD/Index Name]
1-Methyl-1H-indol-2,3-dion [German] [ACD/IUPAC Name]
1-Methyl-1H-indole-2,3-dione [ACD/IUPAC Name]
1-Méthyl-1H-indole-2,3-dione [French] [ACD/IUPAC Name]
1-methylisatin
2058-74-4 [RN]
218-164-9 [EINECS]
MFCD00005812 [MDL number]
NL7939000
N-Methylindoline-2,3-dione
More...

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

NSC 42449 [DBID]
183075_ALDRICH [DBID]
AIDS063625 [DBID]
AIDS-063625 [DBID]
BRN 0128280 [DBID]
NSC42449 [DBID]
OL-57 [DBID]
ZINC01675288 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar A12942
      36/37/38 Alfa Aesar A12942
      H315-H319-H335 Alfa Aesar A12942
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12942
      Warning Alfa Aesar A12942
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A12942
  • Gas Chromatography

    • Retention Index (Kovats):

      1539 (estimated with error: 89) NIST Spectra mainlib_164098, replib_188126, replib_186738

    • Retention Index (Normal Alkane):

      1477 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 3 min; Start time: 3 min; CAS no: 2058744; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Safaei-Ghomi, J.; Bamoniri, A.; Hatami, A.; Batooli, H., Composition of the Essential Oil of Stachys acerosa Growing in Central Iran, Chem. Nat. Comp., 43(1), 2007, 37-39.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 294.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 137.4±15.0 °C
Index of Refraction: 1.607
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 2.11
ACD/KOC (pH 5.5): 59.37
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 2.11
ACD/KOC (pH 7.4): 59.37
Polar Surface Area: 37 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 122.6±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) =  0.28
    Log Kow (Exper. database match) =  0.58
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-005  (Modified Grain method)
    MP  (exp database):  130-133 deg C
    Subcooled liquid VP: 0.000387 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):  2.161e+004
       log Kow used: 0.58 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32268 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.376E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (exp database)
  Log Kaw used:  -7.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8810
   Biowin2 (Non-Linear Model)     :   0.9681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7888  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8207  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3926
   Biowin6 (MITI Non-Linear Model):   0.3228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1931
 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):  0.0516 Pa (0.000387 mm Hg)
  Log Koa (Koawin est  ): 8.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.81E-005 
       Octanol/air (Koa) model:  5.05E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0021 
       Mackay model           :  0.00463 
       Octanol/air (Koa) model:  0.00402 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8764 E-12 cm3/molecule-sec
      Half-Life =     0.901 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.807 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00336 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.58 (expkow database)

 Volatilization from Water:
    Henry LC:  4.52E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.644E+006  hours   (6.852E+004 days)
    Half-Life from Model Lake : 1.794E+007  hours   (7.475E+005 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       0.0104          21.6         1000       
   Water     37.1            360          1000       
   Soil      62.8            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 590 hr

Click to predict properties on the Chemicalize site


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