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Search term: 3260-63-7 (Found by approved synonym)
ChemSpider 2D Image | 1-methylindol-3-yl acetate | C11H11NO2

1-methylindol-3-yl acetate

  • Molecular FormulaC11H11NO2
  • Average mass189.210 Da
  • Monoisotopic mass189.078979 Da
  • ChemSpider ID69203

More details:

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

1H-INDOL-3-OL, 1-METHYL-, 3-ACETATE
1H-Indol-3-ol, 1-methyl-, acetate (ester) [ACD/Index Name]
1-Methyl-1H-indol-3-yl acetate [ACD/IUPAC Name]
1-Methyl-1H-indol-3-yl-acetat [German] [ACD/IUPAC Name]
1-methylindol-3-yl acetate
3260-63-7 [RN]
Acétate de 1-méthyl-1H-indol-3-yle [French] [ACD/IUPAC Name]
Acetic acid 1-methyl-1H-indol-3-yl ester
Acetic acid, (1-methyl-1H-indol-3-yl) ester
MFCD00056015 [MDL number]
More...

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

A0935/0043781 [DBID]
AE-848/30703050 [DBID]
EU-0051060 [DBID]
IFLab1_005801 [DBID]
ZINC00143037 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 326.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 151.3±20.4 °C
Index of Refraction: 1.566
Molar Refractivity: 54.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 36.21
ACD/KOC (pH 5.5): 454.34
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 36.21
ACD/KOC (pH 7.4): 454.34
Polar Surface Area: 31 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 39.0±7.0 dyne/cm
Molar Volume: 165.4±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00045  (Modified Grain method)
    Subcooled liquid VP: 0.00152 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):  657.1
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  486.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.705E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -5.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8316
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9212  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8037  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5349
   Biowin6 (MITI Non-Linear Model):   0.5372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3716
 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):  0.203 Pa (0.00152 mm Hg)
  Log Koa (Koawin est  ): 7.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-005 
       Octanol/air (Koa) model:  4.19E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000534 
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  0.000335 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.0038 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.807 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  736.7
      Log Koc:  2.867 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.306E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.143  days   
  Kb Half-Life at pH 7:      61.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.993 (BCF = 9.844)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3549  hours   (147.9 days)
    Half-Life from Model Lake : 3.884E+004  hours   (1618 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.174           1.61         1000       
   Water     29.5            360          1000       
   Soil      70.2            720          1000       
   Sediment  0.132           3.24e+003    0          
     Persistence Time: 434 hr

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