ChemSpider 2D Image | 2,7-Bis(2-hydroperoxy-2-methoxyethyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone | C20H18N2O10

2,7-Bis(2-hydroperoxy-2-methoxyethyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone

  • Molecular FormulaC20H18N2O10
  • Average mass446.364 Da
  • Monoisotopic mass446.096130 Da
  • ChemSpider ID2300149

More details:

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

2,7-Bis(2-hydroperoxy-2-methoxyethyl)-benzo(lmn)(3,8)phenanthroline-1,3,6,8(2H,7H)-tetrone
2,7-Bis(2-hydroperoxy-2-methoxyethyl)benzo[lmn][3,8]phenanthrolin-1,3,6,8(2H,7H)-tetron [German] [ACD/IUPAC Name]
2,7-Bis(2-hydroperoxy-2-methoxyethyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone [ACD/IUPAC Name]
2,7-Bis(2-hydroperoxy-2-méthoxyéthyl)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-hydroperoxy-2-methoxyethyl)- [ACD/Index Name]
133503-07-8 [RN]
Benzo(lmn)(3,8)phenanthroline-1,3,6,8-(2H,7H)-tetrone, 2,7-bis(2-hydroperoxy-2-methoxyethyl)-
N,N'-Bis(2-hydroxyperoxy-2-methoxyethyl)-1,4,5,8-naphthalenetetracarboxylic diimide
NP-III
Photo-Fenton reagent

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

Density: 1.6±0.1 g/cm3
Boiling Point: 750.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.8±3.0 kJ/mol
Flash Point: 407.5±32.9 °C
Index of Refraction: 1.674
Molar Refractivity: 104.8±0.3 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.43
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.64
ACD/KOC (pH 5.5): 49.69
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.64
ACD/KOC (pH 7.4): 49.65
Polar Surface Area: 152 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 77.9±3.0 dyne/cm
Molar Volume: 279.2±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) =  -1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  780.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  343.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-019  (Modified Grain method)
    Subcooled liquid VP: 1.1E-015 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):  287.2
       log Kow used: -1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.413 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.235E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.97  (KowWin est)
  Log Kaw used:  -27.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1597
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1954  (months      )
   Biowin4 (Primary Survey Model) :   3.1842  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5817
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4990
 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):  1.47E-013 Pa (1.1E-015 mm Hg)
  Log Koa (Koawin est  ): 25.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+007 
       Octanol/air (Koa) model:  5.41E+012 
   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 =  81.3802 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.577 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    :  4158
      Log Koc:  3.619 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.039E+026  hours   (4.331E+024 days)
    Half-Life from Model Lake : 1.134E+027  hours   (4.725E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.43e-013       3.15         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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