ChemSpider 2D Image | MFCD00720070 | C28H18N2O4

MFCD00720070

  • Molecular FormulaC28H18N2O4
  • Average mass446.453 Da
  • Monoisotopic mass446.126648 Da
  • ChemSpider ID851952

More details:

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

2,7-Bis(2-methylphenyl)benzo[lmn][3,8]phenanthrolin-1,3,6,8(2H,7H)-tetron [German] [ACD/IUPAC Name]
2,7-Bis(2-methylphenyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone [ACD/IUPAC Name]
2,7-Bis(2-méthylphényl)benzo[lmn][3,8]phénanthroline-1,3,6,8(2H,7H)-tétrone [French] [ACD/IUPAC Name]
Benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone, 2,7-bis(2-methylphenyl)- [ACD/Index Name]
MFCD00720070
2,7-bis(2-methylphenyl)benzo[lmn]-3,8-phenanthroline-1,3,6,8(2H,7H)-tetrone
2,7-DI-O-TOLYL-BENZO(LMN)(3,8)PHENANTHROLINE-1,3,6,8-TETRAONE
2,7-di-o-tolylbenzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone

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

ZINC00629056 [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: 719.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.2±3.0 kJ/mol
Flash Point: 343.8±25.2 °C
Index of Refraction: 1.741
Molar Refractivity: 125.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 599.23
ACD/KOC (pH 5.5): 3383.67
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 601.23
ACD/KOC (pH 7.4): 3394.94
Polar Surface Area: 75 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 71.0±3.0 dyne/cm
Molar Volume: 310.8±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  796.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8E-020  (Modified Grain method)
    Subcooled liquid VP: 4.1E-016 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):  0.6335
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5232e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.419E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -14.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6443
   Biowin2 (Non-Linear Model)     :   0.1018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0628  (months      )
   Biowin4 (Primary Survey Model) :   3.0665  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4346
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0526
 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):  5.47E-014 Pa (4.1E-016 mm Hg)
  Log Koa (Koawin est  ): 17.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.49E+007 
       Octanol/air (Koa) model:  7.28E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9028 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.786 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.461E+006
      Log Koc:  6.165 

 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 = 1.359 (BCF = 22.86)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.205E+013  hours   (1.335E+012 days)
    Half-Life from Model Lake : 3.496E+014  hours   (1.457E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.138           7.57         1000       
   Water     16.3            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  0.196           1.3e+004     0          
     Persistence Time: 1.72e+003 hr

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