ChemSpider 2D Image | MFCD03418837 | C20H26N4O2

MFCD03418837

  • Molecular FormulaC20H26N4O2
  • Average mass354.446 Da
  • Monoisotopic mass354.205566 Da
  • ChemSpider ID1780895

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-butyl-, pentyl ester [ACD/Index Name]
2-Amino-1-butyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate de pentyle [French] [ACD/IUPAC Name]
MFCD03418837
PENTYL 2-AMINO-1-BUTYL-1H-PYRROLO(2,3-B)QUINOXALINE-3-CARBOXYLATE
Pentyl 2-amino-1-butyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate [ACD/IUPAC Name]
Pentyl-2-amino-1-butyl-1H-pyrrolo[2,3-b]chinoxalin-3-carboxylat [German] [ACD/IUPAC Name]
2-Amino-1-butyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid pentyl ester
pentyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate

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

ZINC03267701 [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: 546.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 284.6±28.7 °C
Index of Refraction: 1.618
Molar Refractivity: 100.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.36
ACD/LogD (pH 5.5): 5.87
ACD/BCF (pH 5.5): 17063.82
ACD/KOC (pH 5.5): 37194.15
ACD/LogD (pH 7.4): 5.87
ACD/BCF (pH 7.4): 17122.95
ACD/KOC (pH 7.4): 37323.05
Polar Surface Area: 83 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 46.7±7.0 dyne/cm
Molar Volume: 288.0±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.79E-011  (Modified Grain method)
    Subcooled liquid VP: 1.17E-008 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):  0.1478
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.089E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -12.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7361
   Biowin2 (Non-Linear Model)     :   0.9789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0178  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9951  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2233
   Biowin6 (MITI Non-Linear Model):   0.0492
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2643
 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):  1.56E-006 Pa (1.17E-008 mm Hg)
  Log Koa (Koawin est  ): 16.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92 
       Octanol/air (Koa) model:  4.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.6836 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.139 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.217E+005
      Log Koc:  5.085 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.443 (BCF = 27.7)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.681E+010  hours   (2.784E+009 days)
    Half-Life from Model Lake : 7.288E+011  hours   (3.037E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       3.12e-005       2.28         1000       
   Water     15.6            360          1000       
   Soil      82.1            720          1000       
   Sediment  2.36            3.24e+003    0          
     Persistence Time: 800 hr

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