ChemSpider 2D Image | 2-(3,4-Dihydro-2(1H)-isoquinolinylcarbonyl)-1,9-dimethylpyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one | C22H20N4O2

2-(3,4-Dihydro-2(1H)-isoquinolinylcarbonyl)-1,9-dimethylpyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one

  • Molecular FormulaC22H20N4O2
  • Average mass372.420 Da
  • Monoisotopic mass372.158630 Da
  • ChemSpider ID2494291

More details:

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

2-(3,4-Dihydro-2(1H)-isochinolinylcarbonyl)-1,9-dimethylpyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
2-(3,4-Dihydro-2(1H)-isoquinoléinylcarbonyl)-1,9-diméthylpyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one [French] [ACD/IUPAC Name]
2-(3,4-Dihydro-2(1H)-isoquinolinylcarbonyl)-1,9-dimethylpyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
2-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-1,9-dimethylpyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one
Pyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one, 2-[(3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-1,9-dimethyl- [ACD/Index Name]
1,9-dimethyl-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)pyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one
2-(3,4-Dihydro-1H-isoquinoline-2-carbonyl)-1,8-dimethyl-1H-1,4a,9-triaza-cyclopenta[b]naphthalen-4-one
864854-81-9 [RN]
MFCD05895022

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

MLS000094486 [DBID]
SMR000030047 [DBID]
ZINC02917267 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 644.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.1±3.0 kJ/mol
    Flash Point: 343.7±34.3 °C
    Index of Refraction: 1.714
    Molar Refractivity: 107.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.41
    ACD/LogD (pH 5.5): 2.04
    ACD/BCF (pH 5.5): 20.77
    ACD/KOC (pH 5.5): 305.26
    ACD/LogD (pH 7.4): 2.04
    ACD/BCF (pH 7.4): 20.77
    ACD/KOC (pH 7.4): 305.26
    Polar Surface Area: 58 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 55.7±7.0 dyne/cm
    Molar Volume: 273.9±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-012  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  91.75
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  100.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.47E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.369E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -13.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0447
   Biowin2 (Non-Linear Model)     :   0.9750
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1907  (months      )
   Biowin4 (Primary Survey Model) :   3.6513  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1768
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4057
 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):  1.64E-007 Pa (1.23E-009 mm Hg)
  Log Koa (Koawin est  ): 15.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.3 
       Octanol/air (Koa) model:  767 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.8632 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.851 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.734E+005
      Log Koc:  5.239 

 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 = 0.821 (BCF = 6.623)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.515E+012  hours   (6.311E+010 days)
    Half-Life from Model Lake : 1.652E+013  hours   (6.885E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       6.19e-006       1.28         1000       
   Water     23.6            1.44e+003    1000       
   Soil      76.3            2.88e+003    1000       
   Sediment  0.091           1.3e+004     0          
     Persistence Time: 1.88e+003 hr

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