ChemSpider 2D Image | Ethyl 5-(2-furoyloxy)-1-isopropyl-2-methyl-1H-indole-3-carboxylate | C20H21NO5

Ethyl 5-(2-furoyloxy)-1-isopropyl-2-methyl-1H-indole-3-carboxylate

  • Molecular FormulaC20H21NO5
  • Average mass355.384 Da
  • Monoisotopic mass355.141968 Da
  • ChemSpider ID1161299

More details:






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

1H-Indole-3-carboxylic acid, 5-[(2-furanylcarbonyl)oxy]-2-methyl-1-(1-methylethyl)-, ethyl ester [ACD/Index Name]
5-(2-Furoyloxy)-1-isopropyl-2-méthyl-1H-indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-(2-furoyloxy)-1-isopropyl-2-methyl-1H-indole-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-(2-furoyloxy)-1-isopropyl-2-methyl-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
380642-41-1 [RN]
C20H21NO5
ETHYL 5-(FURAN-2-CARBONYLOXY)-1-ISOPROPYL-2-METHYLINDOLE-3-CARBOXYLATE
ETHYL 5-(FURAN-2-CARBONYLOXY)-2-METHYL-1-(PROPAN-2-YL)-1H-INDOLE-3-CARBOXYLATE
ethyl 5-(furan-2-carbonyloxy)-2-methyl-1-propan-2-ylindole-3-carboxylate
ethyl 5-[(furan-2-ylcarbonyl)oxy]-2-methyl-1-(propan-2-yl)-1H-indole-3-carboxylate

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

AE-848/11487547 [DBID]
EU-0080552 [DBID]
ZINC01251940 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 493.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.3±27.3 °C
Index of Refraction: 1.577
Molar Refractivity: 96.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 3003.48
ACD/KOC (pH 5.5): 10736.90
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 3003.48
ACD/KOC (pH 7.4): 10736.90
Polar Surface Area: 71 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 41.1±7.0 dyne/cm
Molar Volume: 290.3±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.6E-008  (Modified Grain method)
    Subcooled liquid VP: 1.26E-006 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):  0.7356
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0819 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.47E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.560E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -7.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9814
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6194  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4331
   Biowin6 (MITI Non-Linear Model):   0.1938
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1431
 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):  0.000168 Pa (1.26E-006 mm Hg)
  Log Koa (Koawin est  ): 12.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  0.292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.392 
       Mackay model           :  0.588 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.8030 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.49 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.143E+004
      Log Koc:  4.617 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.107E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.246  days   
  Kb Half-Life at pH 7:      72.462  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.810 (BCF = 645.5)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.478E+006  hours   (6.157E+004 days)
    Half-Life from Model Lake : 1.612E+007  hours   (6.716E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.00823         2.43         1000       
   Water     10.3            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  8.85            8.1e+003     0          
     Persistence Time: 1.9e+003 hr




                    

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