ChemSpider 2D Image | ASISCHEM W99822 | C12H13NO

ASISCHEM W99822

  • Molecular FormulaC12H13NO
  • Average mass187.238 Da
  • Monoisotopic mass187.099716 Da
  • ChemSpider ID830704

More details:






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

1-Ethyl-2-methyl-1H-indol-3-carbaldehyd [German] [ACD/IUPAC Name]
1-Ethyl-2-methyl-1H-indole-3-carbaldehyde [ACD/IUPAC Name]
1-Éthyl-2-méthyl-1H-indole-3-carbaldéhyde [French] [ACD/IUPAC Name]
1H-Indole-3-carboxaldehyde, 1-ethyl-2-methyl- [ACD/Index Name]
66727-64-8 [RN]
ASISCHEM W99822
[66727-64-8] [RN]
1-Ethyl-2-Methyl-1H-indole-3-carboxaldehyde
1-ethyl-2-methylindole-3-carbaldehyde
MFCD03906275 [MDL number]

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

BAS 07571502 [DBID]
ZINC00563162 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 343.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.8±3.0 kJ/mol
Flash Point: 161.8±22.3 °C
Index of Refraction: 1.567
Molar Refractivity: 57.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.54
ACD/KOC (pH 5.5): 754.54
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.54
ACD/KOC (pH 7.4): 754.54
Polar Surface Area: 22 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 37.4±7.0 dyne/cm
Molar Volume: 175.0±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000123  (Modified Grain method)
    Subcooled liquid VP: 0.00059 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):  68.83
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.403E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -5.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9977
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7329  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7057  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6906
   Biowin6 (MITI Non-Linear Model):   0.7503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1516
 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):  0.0787 Pa (0.00059 mm Hg)
  Log Koa (Koawin est  ): 8.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E-005 
       Octanol/air (Koa) model:  0.0002 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00138 
       Mackay model           :  0.00304 
       Octanol/air (Koa) model:  0.0157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.7081 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.982 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1083
      Log Koc:  3.034 

 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 = 1.885 (BCF = 76.81)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.9E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.161E+004  hours   (483.8 days)
    Half-Life from Model Lake : 1.268E+005  hours   (5283 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.0748          1.96         1000       
   Water     17.5            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  0.911           8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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