ChemSpider 2D Image | 5-Methoxyisatin | C9H7NO3

5-Methoxyisatin

  • Molecular FormulaC9H7NO3
  • Average mass177.157 Da
  • Monoisotopic mass177.042587 Da
  • ChemSpider ID35133

More details:






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

1H-Indole-2,3-dione, 5-methoxy- [ACD/Index Name]
39755-95-8 [RN]
5-Methoxy-1H-indol-2,3-dion [German] [ACD/IUPAC Name]
5-Methoxy-1H-indole-2,3-dione [ACD/IUPAC Name]
5-Méthoxy-1H-indole-2,3-dione [French] [ACD/IUPAC Name]
5-Methoxyisatin
[39755-95-8]
1H-Indole-2,3-dione, 5-methoxy- (9CI)
'39755-95-8
5-21-13-00116 [Beilstein]
More...

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

BAS 03049598 [DBID]
BRN 0139520 [DBID]
CCRIS 4693 [DBID]
MFCD00169023 [DBID]
MLS000561694 [DBID]
NSC 88052 [DBID]
NSC88052 [DBID]
SMR000177846 [DBID]
ZINC02007434 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Brown powder Novochemy [NC-29650]
    • Safety:

      20/21/36/37/39 Novochemy [NC-29650]
      26-37 Alfa Aesar B22742
      26-37-60 Alfa Aesar B22742
      36/37/38 Alfa Aesar B22742
      36/37/38 Novochemy [NC-29650]
      GHS07; GHS09 Novochemy [NC-29650]
      H315-H319-H335 Alfa Aesar B22742
      H332; H403 Novochemy [NC-29650]
      IRRITANT Matrix Scientific 030122
      Irritant SynQuest 4H48-1-KH
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B22742
      P332+P313; P305+P351+P338 Novochemy [NC-29650]
      R52/53 Novochemy [NC-29650]
      Warning Alfa Aesar B22742
      Warning Novochemy [NC-29650]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B22742
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.585
Molar Refractivity: 44.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.47
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 2.16
ACD/KOC (pH 5.5): 60.33
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 2.15
ACD/KOC (pH 7.4): 60.06
Polar Surface Area: 55 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 131.6±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) =  0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-006  (Modified Grain method)
    Subcooled liquid VP: 3.23E-005 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):  1.992e+004
       log Kow used: 0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7183.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.118E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.53  (KowWin est)
  Log Kaw used:  -10.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0053
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6953  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8747  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5320
   Biowin6 (MITI Non-Linear Model):   0.4999
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0804
 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):  0.00431 Pa (3.23E-005 mm Hg)
  Log Koa (Koawin est  ): 10.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000697 
       Octanol/air (Koa) model:  0.0155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0245 
       Mackay model           :  0.0528 
       Octanol/air (Koa) model:  0.554 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4668 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.724 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0387 (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: 0.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.949E+008  hours   (2.479E+007 days)
    Half-Life from Model Lake :  6.49E+009  hours   (2.704E+008 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       1.84e-005       7.45         1000       
   Water     44.2            900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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