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Search term: 151490-40-3 (Found by approved synonym)
ChemSpider 2D Image | MFCD02683553 | C12H11NO3

MFCD02683553

  • Molecular FormulaC12H11NO3
  • Average mass217.221 Da
  • Monoisotopic mass217.073898 Da
  • ChemSpider ID3652643

More details:

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

(1-Méthyl-1H-indol-3-yl)(oxo)acétate de méthyle [French] [ACD/IUPAC Name]
151490-40-3 [RN]
1H-Indole-3-acetic acid, 1-methyl-α-oxo-, methyl ester [ACD/Index Name]
2-(1-Methyl-1H-indol-3-yl)-2-oxoacetic acid methyl ester
Methyl (1-methyl-1H-indol-3-yl)(oxo)acetate [ACD/IUPAC Name]
Methyl (1-methylindolyl)-3-glyoxylate
methyl 2-(1-methyl-1H-indol-3-yl)-2-oxoacetate
Methyl-(1-methyl-1H-indol-3-yl)(oxo)acetat [German] [ACD/IUPAC Name]
MFCD02683553
(2-isopropyl-5-methyl-cyclohexyl) 5-(4-amino-2-oxo-pyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

525898_ALDRICH [DBID]
CCRIS 4693 [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: 369.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 177.5±20.4 °C
Index of Refraction: 1.579
Molar Refractivity: 59.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.15
ACD/KOC (pH 5.5): 319.63
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.15
ACD/KOC (pH 7.4): 319.63
Polar Surface Area: 48 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 42.8±7.0 dyne/cm
Molar Volume: 178.9±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000191 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):  574.2
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  666.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.434E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -7.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8183
   Biowin2 (Non-Linear Model)     :   0.9821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8593  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7633  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4515
   Biowin6 (MITI Non-Linear Model):   0.3408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3716
 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):  0.0255 Pa (0.000191 mm Hg)
  Log Koa (Koawin est  ): 9.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  0.00156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00424 
       Mackay model           :  0.00934 
       Octanol/air (Koa) model:  0.111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.7386 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.912 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00679 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  194.8
      Log Koc:  2.290 

 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 = 0.916 (BCF = 8.244)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.779E+006  hours   (7.413E+004 days)
    Half-Life from Model Lake : 1.941E+007  hours   (8.087E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.00882         1.82         1000       
   Water     22.1            360          1000       
   Soil      77.8            720          1000       
   Sediment  0.0875          3.24e+003    0          
     Persistence Time: 699 hr

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