ChemSpider 2D Image | 10-Nitroacenaphtho(1,2-b)quinoline | C19H10N2O2

10-Nitroacenaphtho(1,2-b)quinoline

  • Molecular FormulaC19H10N2O2
  • Average mass298.295 Da
  • Monoisotopic mass298.074219 Da
  • ChemSpider ID19987021

More details:






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

10-Nitroacenaphtho(1,2-b)quinoline
10-Nitro-acenaphtho(1,2-b)quinoline
10-Nitroacenaphtho[1,2-b]chinolin [German] [ACD/IUPAC Name]
10-Nitroacenaphtho[1,2-b]quinoline [ACD/IUPAC Name]
10-Nitroacénaphto[1,2-b]quinoléine [French] [ACD/IUPAC Name]
Acenaphtho[1,2-b]quinoline, 10-nitro- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 553.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 288.7±22.6 °C
Index of Refraction: 1.919
Molar Refractivity: 94.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 59 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 80.8±3.0 dyne/cm
Molar Volume: 201.2±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-010  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  0.02595
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17365 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-012  atm-m3/mole
   Group Method:   2.62E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.191E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -9.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3568
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5710  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6067  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2807
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3323
 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):  2.92E-006 Pa (2.19E-008 mm Hg)
  Log Koa (Koawin est  ): 14.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03 
       Octanol/air (Koa) model:  114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.3118 E-12 cm3/molecule-sec
      Half-Life =     0.378 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.073E+005
      Log Koc:  5.958 

 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 = 3.073 (BCF = 1184)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  3.86E+007  hours   (1.608E+006 days)
    Half-Life from Model Lake :  4.21E+008  hours   (1.754E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.00214         9.07         1000       
   Water     3.11            4.32e+003    1000       
   Soil      84.8            8.64e+003    1000       
   Sediment  12.1            3.89e+004    0          
     Persistence Time: 9.04e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form