ChemSpider 2D Image | Naphtho[2,1,8-def]isoquinolin-1(2H)-one | C15H9NO

Naphtho[2,1,8-def]isoquinolin-1(2H)-one

  • Molecular FormulaC15H9NO
  • Average mass219.238 Da
  • Monoisotopic mass219.068420 Da
  • ChemSpider ID51571

More details:






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

Naphth[2,1,8-def]isoquinolin-1(2H)-one [ACD/Index Name]
Naphtho[2,1,8-def]isochinolin-1(2H)-on [German] [ACD/IUPAC Name]
Naphtho[2,1,8-def]isoquinolin-1(2H)-one [ACD/IUPAC Name]
Naphto[2,1,8-def]isoquinoléin-1(2H)-one [French] [ACD/IUPAC Name]
1-Hydroxynaphtho(2,1,8-def)isoquinoline
2-Aza-1-hydroxypyrene
97284-34-9 [RN]
Naphth(2,1,8-def)isoquinolin-1(2H)-one
Naphth(2,1,8-def)isoquinolin-1-ol

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

CCRIS 1598 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 576.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 338.3±15.1 °C
Index of Refraction: 1.781
Molar Refractivity: 66.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.24
ACD/KOC (pH 5.5): 981.78
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.23
ACD/KOC (pH 7.4): 981.72
Polar Surface Area: 29 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 65.0±5.0 dyne/cm
Molar Volume: 158.9±5.0 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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-008  (Modified Grain method)
    Subcooled liquid VP: 1.35E-006 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):  7.038
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.409 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.312E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -8.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8533
   Biowin2 (Non-Linear Model)     :   0.9300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6605  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7369  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2462
   Biowin6 (MITI Non-Linear Model):   0.0970
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4295
 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):  0.00018 Pa (1.35E-006 mm Hg)
  Log Koa (Koawin est  ): 11.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  0.148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.376 
       Mackay model           :  0.571 
       Octanol/air (Koa) model:  0.922 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.3346 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.977 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 Min
   Fraction sorbed to airborne particulates (phi): 0.474 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5439
      Log Koc:  3.736 

 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 = 1.629 (BCF = 42.58)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.997E+007  hours   (8.323E+005 days)
    Half-Life from Model Lake : 2.179E+008  hours   (9.079E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.000565        0.21         1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.319           8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement