ChemSpider 2D Image | 4-(3,4-Dihydro-1H-isoquinolin-2-yl)-8-methyl-5H-pyrimido[5,4-b]indole | C20H18N4

4-(3,4-Dihydro-1H-isoquinolin-2-yl)-8-methyl-5H-pyrimido[5,4-b]indole

  • Molecular FormulaC20H18N4
  • Average mass314.384 Da
  • Monoisotopic mass314.153137 Da
  • ChemSpider ID800953

More details:

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

4-(3,4-Dihydro-1H-isoquinolin-2-yl)-8-methyl-5H-pyrimido[5,4-b]indole
4-(3,4-Dihydro-2(1H)-isochinolinyl)-8-methyl-5H-pyrimido[5,4-b]indol [German] [ACD/IUPAC Name]
4-(3,4-Dihydro-2(1H)-isoquinoléinyl)-8-méthyl-5H-pyrimido[5,4-b]indole [French] [ACD/IUPAC Name]
4-(3,4-Dihydro-2(1H)-isoquinolinyl)-8-methyl-5H-pyrimido[5,4-b]indole [ACD/IUPAC Name]
4-(3,4-Dihydroisoquinolin-2(1H)-yl)-8-methyl-5H-pyrimido[5,4-b]indole
5H-Pyrimido[5,4-b]indole, 4-(3,4-dihydro-2(1H)-isoquinolinyl)-8-methyl- [ACD/Index Name]
374599-04-9 [RN]
4-(3,4-dihydro-1H-isoquinolin-2-yl)-8-methyl-5H-pyrimid[5,4-b]indole

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

MLS000555908 [DBID]
SMR000147425 [DBID]
ZINC00503740 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 573.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 300.5±30.1 °C
    Index of Refraction: 1.745
    Molar Refractivity: 97.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 99.21
    ACD/KOC (pH 5.5): 478.43
    ACD/LogD (pH 7.4): 4.23
    ACD/BCF (pH 7.4): 931.97
    ACD/KOC (pH 7.4): 4494.31
    Polar Surface Area: 45 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 68.7±3.0 dyne/cm
    Molar Volume: 240.8±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-010  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  0.06824
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.233 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.503E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -11.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5020
   Biowin2 (Non-Linear Model)     :   0.0742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0999  (months      )
   Biowin4 (Primary Survey Model) :   2.9691  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2925
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6231
 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):  3.33E-006 Pa (2.5E-008 mm Hg)
  Log Koa (Koawin est  ): 16.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  1.04E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.5579 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.791E+005
      Log Koc:  5.680 

 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 = 2.961 (BCF = 914.7)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.214E+010  hours   (1.339E+009 days)
    Half-Life from Model Lake : 3.506E+011  hours   (1.461E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       6.87e-006       1.13         1000       
   Water     7.03            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  12.3            1.3e+004     0          
     Persistence Time: 3.25e+003 hr

    Click to predict properties on the Chemicalize site


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