ChemSpider 2D Image | methyl 2-(3-formylindol-1-yl)acetate | C12H11NO3

methyl 2-(3-formylindol-1-yl)acetate

  • Molecular FormulaC12H11NO3
  • Average mass217.221 Da
  • Monoisotopic mass217.073898 Da
  • ChemSpider ID674461

More details:

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

(3-Formyl-1H-indol-1-yl)acétate de méthyle [French] [ACD/IUPAC Name]
1H-Indole-1-acetic acid, 3-formyl-, methyl ester [ACD/Index Name]
351015-73-1 [RN]
Methyl (3-formyl-1H-indol-1-yl)acetate [ACD/IUPAC Name]
methyl 2-(3-formyl-1H-indol-1-yl)acetate
methyl 2-(3-formylindol-1-yl)acetate
Methyl-(3-formyl-1H-indol-1-yl)acetat [German] [ACD/IUPAC Name]
(3-formyl-indol-1-yl)acetic acid methyl ester
(3-Formyl-indol-1-yl)-acetic acid methyl ester
(3-FORMYL-INDOL-1-YL)-ACETICACIDMETHYLESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/15274055 [DBID]
BAS 02888095 [DBID]
MFCD02629525 [DBID]
ZINC00254489 [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: 387.6±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.7±3.0 kJ/mol
    Flash Point: 188.2±22.3 °C
    Index of Refraction: 1.578
    Molar Refractivity: 59.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): 2.03
    ACD/BCF (pH 5.5): 20.48
    ACD/KOC (pH 5.5): 302.13
    ACD/LogD (pH 7.4): 2.03
    ACD/BCF (pH 7.4): 20.48
    ACD/KOC (pH 7.4): 302.13
    Polar Surface Area: 48 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 44.9±7.0 dyne/cm
    Molar Volume: 179.8±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000131 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):  918.7
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1531.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.165E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -8.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1029
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8817  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9599  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9119
   Biowin6 (MITI Non-Linear Model):   0.9237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5998
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0175 Pa (0.000131 mm Hg)
  Log Koa (Koawin est  ): 10.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000172 
       Octanol/air (Koa) model:  0.00388 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00617 
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.237 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.4977 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  173.5
      Log Koc:  2.239 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.145E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.401  days   
  Kb Half-Life at pH 7:       1.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.732 (BCF = 5.397)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.705E+006  hours   (3.21E+005 days)
    Half-Life from Model Lake : 8.405E+007  hours   (3.502E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.0022          2.69         1000       
   Water     24.5            360          1000       
   Soil      75.4            720          1000       
   Sediment  0.0752          3.24e+003    0          
     Persistence Time: 690 hr

    Click to predict properties on the Chemicalize site


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