ChemSpider 2D Image | 11-(2-Phenylethyl)-11H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-amine | C20H16N6

11-(2-Phenylethyl)-11H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-amine

  • Molecular FormulaC20H16N6
  • Average mass340.381 Da
  • Monoisotopic mass340.143646 Da
  • ChemSpider ID638292

More details:

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

11-(2-Phenylethyl)-11H-pyrimido[5',4':4,5]pyrrolo[2,3-b]chinoxalin-4-amin [German] [ACD/IUPAC Name]
11-(2-Phenylethyl)-11H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-amine [ACD/IUPAC Name]
11-(2-Phényléthyl)-11H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-amine [French] [ACD/IUPAC Name]
11H-Pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-amine, 11-(2-phenylethyl)- [ACD/Index Name]
11-(2-phenylethyl)quinoxalino[2',3'-5,4]pyrrolo[2,3-d]pyrimidine-4-ylamine
11-Phenethyl-11H-1,3,5,10,11-pentaaza-benzo[b]fluoren-4-ylamine
11-phenethyl-11H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-amine
452927-84-3 [RN]

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

BAS 03080646 [DBID]
ZINC00143597 [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: 577.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 302.7±30.1 °C
Index of Refraction: 1.781
Molar Refractivity: 100.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 475.73
ACD/KOC (pH 5.5): 2864.66
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 479.50
ACD/KOC (pH 7.4): 2887.35
Polar Surface Area: 83 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 63.6±7.0 dyne/cm
Molar Volume: 238.3±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-011  (Modified Grain method)
    Subcooled liquid VP: 2.07E-009 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):  1.372
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4748 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.14E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.852E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -15.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3292
   Biowin2 (Non-Linear Model)     :   0.0272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0044  (months      )
   Biowin4 (Primary Survey Model) :   2.8966  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4671
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3485
 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):  2.76E-007 Pa (2.07E-009 mm Hg)
  Log Koa (Koawin est  ): 18.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.9 
       Octanol/air (Koa) model:  8.28E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.4750 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.011E+004
      Log Koc:  4.603 

 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 = 1.647 (BCF = 44.32)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  8.14E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.327E+014  hours   (5.529E+012 days)
    Half-Life from Model Lake : 1.448E+015  hours   (6.032E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       2.74e-008       6.04         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.296           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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