ChemSpider 2D Image | indole-3-acetaldoxime | C10H10N2O

indole-3-acetaldoxime

  • Molecular FormulaC10H10N2O
  • Average mass174.199 Da
  • Monoisotopic mass174.079315 Da
  • ChemSpider ID388896

More details:






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

(1E)-N-Hydroxy-2-(1H-indol-3-yl)ethanimin [German] [ACD/IUPAC Name]
(1E)-N-Hydroxy-2-(1H-indol-3-yl)ethanimine [ACD/IUPAC Name]
(1E)-N-Hydroxy-2-(1H-indol-3-yl)éthanimine [French] [ACD/IUPAC Name]
1H-Indole-3-acetaldehyde, oxime [ACD/Index Name]
2776-06-9 [RN]
indol-3-ylacetaldehyde oxime
indol-3-ylacetaldoxime
indole-3-acetaldoxime
(1H-Indol-3-yl)acetaldoxime
(E)-indol-3-ylacetaldoxime
More...

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

C05836 [DBID]
ZINC04095963 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 426.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 211.4±24.0 °C
Index of Refraction: 1.623
Molar Refractivity: 50.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.33
ACD/KOC (pH 5.5): 428.22
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.32
ACD/KOC (pH 7.4): 428.14
Polar Surface Area: 48 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 143.2±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-007  (Modified Grain method)
    Subcooled liquid VP: 2.48E-006 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):  2714
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.366 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.80E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.660E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -8.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7193
   Biowin2 (Non-Linear Model)     :   0.7525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7394  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1286
   Biowin6 (MITI Non-Linear Model):   0.1065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0713
 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):  0.000331 Pa (2.48E-006 mm Hg)
  Log Koa (Koawin est  ): 10.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00907 
       Octanol/air (Koa) model:  0.00279 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.247 
       Mackay model           :  0.421 
       Octanol/air (Koa) model:  0.183 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.5350 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): 0.334 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.083E+004
      Log Koc:  4.034 

 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 = 0.504 (BCF = 3.191)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.907E+006  hours   (4.128E+005 days)
    Half-Life from Model Lake : 1.081E+008  hours   (4.503E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.00118         1.26         1000       
   Water     31.8            900          1000       
   Soil      68.1            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.2e+003 hr




                    

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