ChemSpider 2D Image | 2-Amino-1-(3,4-dimethoxybenzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carbonitrile | C20H17N5O2

2-Amino-1-(3,4-dimethoxybenzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carbonitrile

  • Molecular FormulaC20H17N5O2
  • Average mass359.381 Da
  • Monoisotopic mass359.138214 Da
  • ChemSpider ID572242

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carbonitrile, 2-amino-1-[(3,4-dimethoxyphenyl)methyl]- [ACD/Index Name]
2-Amino-1-(3,4-dimethoxybenzyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-1-(3,4-dimethoxybenzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carbonitrile [ACD/IUPAC Name]
2-Amino-1-(3,4-diméthoxybenzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carbonitrile [French] [ACD/IUPAC Name]
2-AMINO-1-[(3,4-DIMETHOXYPHENYL)METHYL]PYRROLO[2,3-B]QUINOXALINE-3-CARBONITRILE
2-amino-1-[(3,4-dimethoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonitrile
371203-44-0 [RN]
AC1LCY7L
AGN-PC-0JUHPN
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000030367 [DBID]
SMR000039181 [DBID]
ZINC04338768 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 655.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.5±3.0 kJ/mol
    Flash Point: 350.2±31.5 °C
    Index of Refraction: 1.685
    Molar Refractivity: 100.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.21
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 169.57
    ACD/KOC (pH 5.5): 1372.02
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 169.58
    ACD/KOC (pH 7.4): 1372.14
    Polar Surface Area: 99 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 53.8±7.0 dyne/cm
    Molar Volume: 265.4±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-012  (Modified Grain method)
    Subcooled liquid VP: 7.03E-010 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):  2.701
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.293 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.64E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.550E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -16.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9135
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0714  (months      )
   Biowin4 (Primary Survey Model) :   3.3099  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0500
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0798
 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):  9.37E-008 Pa (7.03E-010 mm Hg)
  Log Koa (Koawin est  ): 18.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32 
       Octanol/air (Koa) model:  1.13E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.6492 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.203 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.416E+004
      Log Koc:  4.645 

 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 = 1.039 (BCF = 10.94)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  9.64E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.151E+015  hours   (4.797E+013 days)
    Half-Life from Model Lake : 1.256E+016  hours   (5.234E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       1.25e-008       2.41         1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.15e+003 hr

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