ChemSpider 2D Image | MFCD00004950 | C11H8N2

MFCD00004950

  • Molecular FormulaC11H8N2
  • Average mass168.195 Da
  • Monoisotopic mass168.068741 Da
  • ChemSpider ID60800

More details:

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

234-95-7 [RN]
MFCD00004950
Pyrrolo(1,2-a)quinoxaline
Pyrrolo[1,2-a]chinoxalin [German] [ACD/IUPAC Name]
Pyrrolo[1,2-a]quinoxaline [ACD/Index Name] [ACD/IUPAC Name]
Pyrrolo[1,2-a]quinoxaline [French] [ACD/Index Name] [ACD/IUPAC Name]
"PYRROLO[1,2-A]QUINOXALINE"|"PYRROLO[1,2-A]QUINOXALINE"
[234-95-7] [RN]
10-hydropyrrolo[1,2-a]quinoxaline
205-942-8 [EINECS]
More...

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

MLS000107046 [DBID]
NSC 106795 [DBID]
NSC106795 [DBID]
SMR000111419 [DBID]
ZINC04007913 [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: 275.6±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 120.5±22.3 °C
Index of Refraction: 1.678
Molar Refractivity: 52.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 90.77
ACD/KOC (pH 5.5): 877.21
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 90.77
ACD/KOC (pH 7.4): 877.23
Polar Surface Area: 17 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 48.6±7.0 dyne/cm
Molar Volume: 139.6±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000195  (Modified Grain method)
    Subcooled liquid VP: 0.000887 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):  22.67
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1241.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-009  atm-m3/mole
   Group Method:   4.88E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.904E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -7.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6675
   Biowin2 (Non-Linear Model)     :   0.6503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8275  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6051  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2775
   Biowin6 (MITI Non-Linear Model):   0.2028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  0.118 Pa (0.000887 mm Hg)
  Log Koa (Koawin est  ): 9.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54E-005 
       Octanol/air (Koa) model:  0.00146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000915 
       Mackay model           :  0.00203 
       Octanol/air (Koa) model:  0.105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0000 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.209 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00147 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1224
      Log Koc:  3.088 

 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 = 1.402 (BCF = 25.26)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.436E+005  hours   (1.432E+004 days)
    Half-Life from Model Lake : 3.748E+006  hours   (1.562E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       0.037           6.42         1000       
   Water     18.1            360          1000       
   Soil      81.6            720          1000       
   Sediment  0.186           3.24e+003    0          
     Persistence Time: 735 hr

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