ChemSpider 2D Image | 1-(3-Isoquinolinyl)-9H-beta-carboline | C20H13N3

1-(3-Isoquinolinyl)-9H-β-carboline

  • Molecular FormulaC20H13N3
  • Average mass295.337 Da
  • Monoisotopic mass295.110962 Da
  • ChemSpider ID111528

More details:

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

1-(3-Isochinolinyl)-9H-β-carbolin [German] [ACD/IUPAC Name]
1-(3-Isoquinoléinyl)-9H-β-carboline [French] [ACD/IUPAC Name]
1-(3-Isoquinolinyl)-9H-β-carboline [ACD/IUPAC Name]
9H-Pyrido[3,4-b]indole, 1-(3-isoquinolinyl)- [ACD/Index Name]
3-{9H-PYRIDO[3,4-B]INDOL-1-YL}ISOQUINOLINE
95360-17-1 [RN]
nitramarine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 571.9±40.0 °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: 266.0±20.3 °C
Index of Refraction: 1.802
Molar Refractivity: 95.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 247.23
ACD/KOC (pH 5.5): 1049.30
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1531.27
ACD/KOC (pH 7.4): 6498.93
Polar Surface Area: 42 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 69.3±3.0 dyne/cm
Molar Volume: 221.8±3.0 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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-010  (Modified Grain method)
    Subcooled liquid VP: 3.04E-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):  0.3769
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.98607 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.238E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -12.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2186
   Biowin2 (Non-Linear Model)     :   0.0087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1974  (months      )
   Biowin4 (Primary Survey Model) :   3.2945  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2591
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0542
 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):  4.05E-006 Pa (3.04E-008 mm Hg)
  Log Koa (Koawin est  ): 16.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  1.34E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.6581 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.960 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.08E+005
      Log Koc:  5.907 

 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 = 2.393 (BCF = 247)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.141E+011  hours   (8.92E+009 days)
    Half-Life from Model Lake : 2.335E+012  hours   (9.731E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       9.13e-007       1.92         1000       
   Water     8.46            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.67            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

Click to predict properties on the Chemicalize site


Advertisement