ChemSpider 2D Image | Naphtho(1',2',3':4,5)quino(2,1-b)quinazoline-5,10-dione | C23H12N2O2

Naphtho(1',2',3':4,5)quino(2,1-b)quinazoline-5,10-dione

  • Molecular FormulaC23H12N2O2
  • Average mass348.354 Da
  • Monoisotopic mass348.089874 Da
  • ChemSpider ID80914

More details:

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

22281-18-1 [RN]
244-890-0 [EINECS]
Naphtho(1',2',3':4,5)quino(2,1-b)quinazoline-5,10-dione
Naphtho[1',2',3':4,5]chinolino[2,1-b]chinazolin-5,10-dion [German] [ACD/IUPAC Name]
Naphtho[1',2',3':4,5]quino[2,1-b]quinazoline-5,10-dione [ACD/Index Name]
Naphtho[1',2',3':4,5]quinolino[2,1-b]quinazoline-5,10-dione [ACD/IUPAC Name]
Naphto[1',2',3':4,5]quinoléino[2,1-b]quinazoline-5,10-dione [French] [ACD/IUPAC Name]
14,14a-Dihydro-3,14-dioxodibenzo(c,qr)-9,14a-diaza-3H-naphthacene

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

BAS 00390833 [DBID]
ZINC00245755 [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: 613.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 324.9±34.3 °C
Index of Refraction: 1.786
Molar Refractivity: 102.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 645.93
ACD/KOC (pH 5.5): 3573.82
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 645.93
ACD/KOC (pH 7.4): 3573.82
Polar Surface Area: 50 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 62.3±7.0 dyne/cm
Molar Volume: 241.7±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.16E-012  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  0.8829
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029035 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.717E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -11.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7987
   Biowin2 (Non-Linear Model)     :   0.5745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3526  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0167
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2469
 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):  1.83E-007 Pa (1.37E-009 mm Hg)
  Log Koa (Koawin est  ): 15.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.4 
       Octanol/air (Koa) model:  271 
   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 =  94.6104 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.357 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 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    :  2.055E+004
      Log Koc:  4.313 

 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 = 0.936 (BCF = 8.628)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.969E+010  hours   (1.237E+009 days)
    Half-Life from Model Lake : 3.239E+011  hours   (1.35E+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       0.00028         0.778        1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.459           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

Click to predict properties on the Chemicalize site


Advertisement