ChemSpider 2D Image | Tetrahydro-2-furanylmethyl 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate | C24H22N4O5

Tetrahydro-2-furanylmethyl 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate

  • Molecular FormulaC24H22N4O5
  • Average mass446.455 Da
  • Monoisotopic mass446.159027 Da
  • ChemSpider ID2842684

More details:

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carboxylic acid, 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-, (tetrahydro-2-furanyl)methyl ester [ACD/Index Name]
2-Amino-1-(1,3-benzodioxol-5-ylméthyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate de tétrahydro-2-furanylméthyle [French] [ACD/IUPAC Name]
Tetrahydro-2-furanylmethyl 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate [ACD/IUPAC Name]
Tetrahydro-2-furanylmethyl-2-amino-1-(1,3-benzodioxol-5-ylmethyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxylat [German] [ACD/IUPAC Name]
(oxolan-2-yl)methyl 2-amino-1-[(2H-1,3-benzodioxol-5-yl)methyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
(tetrahydrofuran-2-yl)methyl 2-amino-1-(benzo[d][1,3]dioxol-5-ylmethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
2-Amino-1-benzo[1,3]dioxol-5-ylmethyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid tetrahydro-furan-2-ylmethyl ester
845899-60-7 [RN]
oxolan-2-ylmethyl 2-amino-1-(1,3-benzodioxol-5-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
oxolan-2-ylmethyl 2-amino-1-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 701.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.7±3.0 kJ/mol
    Flash Point: 378.3±32.9 °C
    Index of Refraction: 1.742
    Molar Refractivity: 116.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.21
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 274.77
    ACD/KOC (pH 5.5): 1937.48
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 275.15
    ACD/KOC (pH 7.4): 1940.21
    Polar Surface Area: 111 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 64.5±7.0 dyne/cm
    Molar Volume: 287.7±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-014  (Modified Grain method)
    Subcooled liquid VP: 1.65E-011 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):  5.776
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5105.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.316E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -17.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5667
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1918  (months      )
   Biowin4 (Primary Survey Model) :   3.2950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1840
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0325
 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):  2.2E-009 Pa (1.65E-011 mm Hg)
  Log Koa (Koawin est  ): 19.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+003 
       Octanol/air (Koa) model:  4.09E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 398.7940 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.311 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  865.4
      Log Koc:  2.937 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.224E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.540  days   
  Kb Half-Life at pH 7:       2.670  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.494 (BCF = 3.116)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.375E+016  hours   (9.894E+014 days)
    Half-Life from Model Lake :  2.59E+017  hours   (1.079E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       4.76e-008       0.525        1000       
   Water     33.5            1.44e+003    1000       
   Soil      66.4            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.52e+003 hr

    Click to predict properties on the Chemicalize site


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