ChemSpider 2D Image | MFCD09277715 | C19H16N2O2

MFCD09277715

  • Molecular FormulaC19H16N2O2
  • Average mass304.342 Da
  • Monoisotopic mass304.121185 Da
  • ChemSpider ID1852072

More details:

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

(3,4-Dihydroisoquinolin-2(1H)-yl)(2-hydroxyquinolin-4-yl)methanone
2(1H)-Quinolinone, 4-[(3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]- [ACD/Index Name]
4-(1,2,3,4-Tetrahydroisoquinoline-2-carbonyl)quinolin-2(1H)-one
4-(3,4-Dihydro-2(1H)-isochinolinylcarbonyl)-2(1H)-chinolinon [German] [ACD/IUPAC Name]
4-(3,4-Dihydro-2(1H)-isoquinoléinylcarbonyl)-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
4-(3,4-Dihydro-2(1H)-isoquinolinylcarbonyl)-2(1H)-quinolinone [ACD/IUPAC Name]
851629-68-0 [RN]
MFCD09277715
4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroquinolin-2-one
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-quinolin-2-one
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 608.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 321.6±31.5 °C
    Index of Refraction: 1.654
    Molar Refractivity: 86.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 35.89
    ACD/KOC (pH 5.5): 451.52
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 35.88
    ACD/KOC (pH 7.4): 451.38
    Polar Surface Area: 49 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 234.7±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-011  (Modified Grain method)
    Subcooled liquid VP: 6.73E-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):  20.42
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.818 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.806E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -12.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0776
   Biowin2 (Non-Linear Model)     :   0.9905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3433  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7510  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0402
   Biowin6 (MITI Non-Linear Model):   0.0290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3858
 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):  8.97E-007 Pa (6.73E-009 mm Hg)
  Log Koa (Koawin est  ): 15.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34 
       Octanol/air (Koa) model:  525 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.3416 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.578 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8743
      Log Koc:  3.942 

 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 = 1.783 (BCF = 60.65)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.376E+010  hours   (2.24E+009 days)
    Half-Life from Model Lake : 5.865E+011  hours   (2.444E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       2.8e-005        2.54         1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.457           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement