ChemSpider 2D Image | 2-(3,4-Dihydro-2(1H)-isoquinolinylcarbonyl)-1-methylpyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one | C21H18N4O2

2-(3,4-Dihydro-2(1H)-isoquinolinylcarbonyl)-1-methylpyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one

  • Molecular FormulaC21H18N4O2
  • Average mass358.393 Da
  • Monoisotopic mass358.142975 Da
  • ChemSpider ID2496647

More details:






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

2-(3,4-Dihydro-2(1H)-isochinolinylcarbonyl)-1-methylpyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
2-(3,4-Dihydro-2(1H)-isoquinoléinylcarbonyl)-1-méthylpyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one [French] [ACD/IUPAC Name]
2-(3,4-Dihydro-2(1H)-isoquinolinylcarbonyl)-1-methylpyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
Pyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one, 2-[(3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-1-methyl- [ACD/Index Name]
1-methyl-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)pyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one
2-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-1-methylpyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one
863614-92-0 [RN]
c21h18n4o2
cid_3245891

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

MLS000094456 [DBID]
SMR000030020 [DBID]
ZINC02916997 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 645.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.2±3.0 kJ/mol
Flash Point: 343.9±34.3 °C
Index of Refraction: 1.728
Molar Refractivity: 103.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.18
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.22
ACD/KOC (pH 5.5): 170.72
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.22
ACD/KOC (pH 7.4): 170.72
Polar Surface Area: 58 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 59.0±7.0 dyne/cm
Molar Volume: 258.7±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-011  (Modified Grain method)
    Subcooled liquid VP: 2.3E-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):  327.7
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  203.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.948E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -13.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0514
   Biowin2 (Non-Linear Model)     :   0.9795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2216  (months      )
   Biowin4 (Primary Survey Model) :   3.6715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1293
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3996
 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):  3.07E-007 Pa (2.3E-009 mm Hg)
  Log Koa (Koawin est  ): 15.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78 
       Octanol/air (Koa) model:  339 
   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 = 121.9272 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.053 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   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    :  1.049E+005
      Log Koc:  5.021 

 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 = 0.400 (BCF = 2.51)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.327E+012  hours   (9.696E+010 days)
    Half-Life from Model Lake : 2.539E+013  hours   (1.058E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       2.66e-006       1.98         1000       
   Water     36.1            1.44e+003    1000       
   Soil      63.8            2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.45e+003 hr




                    

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