ChemSpider 2D Image | Ethyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate | C10H10N2O2

Ethyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate

  • Molecular FormulaC10H10N2O2
  • Average mass190.199 Da
  • Monoisotopic mass190.074234 Da
  • ChemSpider ID10613875

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

1H-Pyrrolo[2,3-b]pyridine-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid, ethyl ester [ACD/Index Name]
Ethyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate [ACD/IUPAC Name]
Ethyl-1H-pyrrolo[2,3-b]pyridin-2-carboxylat [German] [ACD/IUPAC Name]
[221675-35-0]
1H-Prrolo[2,3-b]pyridine-2-carboxylic acid ethyl ester
1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid ethyl ester
1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid,ethyl ester
1H-Pyrrolo[2,3-b]pyridine-2-carboxylicacid,ethylester
2-(4-Methoxyphenyl)ethylamine Hydrochloride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.628
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.06
ACD/KOC (pH 5.5): 252.75
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.32
ACD/KOC (pH 7.4): 256.86
Polar Surface Area: 55 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 149.5±3.0 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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000293 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):  3417
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72350 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.92E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.208E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -9.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8312
   Biowin2 (Non-Linear Model)     :   0.9877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9191  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8023  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5727
   Biowin6 (MITI Non-Linear Model):   0.6012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5726
 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):  0.0391 Pa (0.000293 mm Hg)
  Log Koa (Koawin est  ): 10.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E-005 
       Octanol/air (Koa) model:  0.0136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00277 
       Mackay model           :  0.00611 
       Octanol/air (Koa) model:  0.52 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.4446 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.495 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  860.9
      Log Koc:  2.935 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.343 (BCF = 2.204)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  9.92E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.14E+007  hours   (3.392E+006 days)
    Half-Life from Model Lake :  8.88E+008  hours   (3.7E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.000213        4.99         1000       
   Water     31              360          1000       
   Soil      68.9            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 637 hr




                    

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