ChemSpider 2D Image | Pyrrolo[2,1-a]isoquinoline | C12H9N

Pyrrolo[2,1-a]isoquinoline

  • Molecular FormulaC12H9N
  • Average mass167.207 Da
  • Monoisotopic mass167.073502 Da
  • ChemSpider ID10550868

More details:






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

Pyrrolo[2,1-a]isochinolin [German] [ACD/IUPAC Name]
Pyrrolo[2,1-a]isoquinoléine [French] [ACD/IUPAC Name]
Pyrrolo[2,1-a]isoquinoline [ACD/Index Name] [ACD/IUPAC Name]
"PYRROLO[2,1-A]ISOQUINOLINE"
234-92-4 [RN]
MFCD13178686
PYRIDO[1,2-A]INDOLE [245-43-2] PYRIDO[2,1-A]ISOINDOLE [245-30-7] PYRROLO[1,2-B]ISOQUINOLINE [269-98-7] PYRROLO[2,1-A]ISOQUINOLINE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.637
Molar Refractivity: 54.2±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 261.51
ACD/KOC (pH 5.5): 1870.88
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 261.51
ACD/KOC (pH 7.4): 1870.88
Polar Surface Area: 4 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 43.4±7.0 dyne/cm
Molar Volume: 150.9±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000342  (Modified Grain method)
    Subcooled liquid VP: 0.00126 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):  3.045
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7585 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-009  atm-m3/mole
   Group Method:   3.15E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.471E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -6.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6679
   Biowin2 (Non-Linear Model)     :   0.6535
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8297  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6065  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2886
   Biowin6 (MITI Non-Linear Model):   0.2279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0228
 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):  0.168 Pa (0.00126 mm Hg)
  Log Koa (Koawin est  ): 10.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-005 
       Octanol/air (Koa) model:  0.00649 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000645 
       Mackay model           :  0.00143 
       Octanol/air (Koa) model:  0.342 

 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): 0.00104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.129E+004
      Log Koc:  4.053 

 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 = 2.193 (BCF = 155.9)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2405  hours   (100.2 days)
    Half-Life from Model Lake : 2.634E+004  hours   (1098 days)

 Removal In Wastewater Treatment:
    Total removal:              20.43  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.17  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.536           6.42         1000       
   Water     23.4            360          1000       
   Soil      74.3            720          1000       
   Sediment  1.78            3.24e+003    0          
     Persistence Time: 491 hr




                    

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