ChemSpider 2D Image | 2-Amino-1-[2-(1-cyclohexen-1-yl)ethyl]-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C22H27N5O2

2-Amino-1-[2-(1-cyclohexen-1-yl)ethyl]-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

  • Molecular FormulaC22H27N5O2
  • Average mass393.482 Da
  • Monoisotopic mass393.216461 Da
  • ChemSpider ID575383

More details:

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carboxamide, 2-amino-1-[2-(1-cyclohexen-1-yl)ethyl]-N-(2-methoxyethyl)- [ACD/Index Name]
2-Amino-1-[2-(1-cyclohexen-1-yl)ethyl]-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-1-[2-(1-cyclohexen-1-yl)ethyl]-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
2-Amino-1-[2-(1-cyclohexén-1-yl)éthyl]-N-(2-méthoxyéthyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]
2-amino-1-[2-(cyclohex-1-en-1-yl)ethyl]-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
2-amino-1-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
799784-14-8 [RN]
cid_661537

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

MLS000036540 [DBID]
SMR000042091 [DBID]
ZINC04326658 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 668.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.2±3.0 kJ/mol
    Flash Point: 357.8±31.5 °C
    Index of Refraction: 1.669
    Molar Refractivity: 110.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 630.40
    ACD/KOC (pH 5.5): 3509.83
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 631.79
    ACD/KOC (pH 7.4): 3517.58
    Polar Surface Area: 95 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 53.2±7.0 dyne/cm
    Molar Volume: 297.1±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-014  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  0.8511
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1206.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.454E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -18.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1893
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1318  (months      )
   Biowin4 (Primary Survey Model) :   3.3673  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1720
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1778
 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):  1.71E-009 Pa (1.28E-011 mm Hg)
  Log Koa (Koawin est  ): 21.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E+003 
       Octanol/air (Koa) model:  2.96E+008 
   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 = 321.0617 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.986 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.099E+004
      Log Koc:  4.613 

 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 = 1.542 (BCF = 34.82)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.039E+016  hours   (2.933E+015 days)
    Half-Life from Model Lake : 7.679E+017  hours   (3.199E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       1.14e-008       0.355        1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.227           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

    Click to predict properties on the Chemicalize site


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