ChemSpider 2D Image | MFCD00365428 | C18H14N2O6

MFCD00365428

  • Molecular FormulaC18H14N2O6
  • Average mass354.314 Da
  • Monoisotopic mass354.085175 Da
  • ChemSpider ID2113183

More details:

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

2,7-BIS-(2-HYDROXY-ETHYL)-BENZO(LMN)(3,8)PHENANTHROLINE-1,3,6,8-TETRAONE
2,7-Bis(2-hydroxyethyl)benzo[lmn][3,8]phenanthrolin-1,3,6,8(2H,7H)-tetron [German] [ACD/IUPAC Name]
2,7-Bis(2-hydroxyethyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone [ACD/IUPAC Name]
2,7-Bis(2-hydroxyéthyl)benzo[lmn][3,8]phénanthroline-1,3,6,8(2H,7H)-tétrone [French] [ACD/IUPAC Name]
2,7-Bis-(2-hydroxy-ethyl)-benzo[lmn][3,8]phenanthroline-1,3,6,8-tetraone
Benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone, 2,7-bis(2-hydroxyethyl)- [ACD/Index Name]
MFCD00365428
2,7-bis(2-hydroxyethyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone
2,7-bis(2-hydroxyethyl)benzo[lmn]-3,8-phenanthroline-1,3,6,8(2H,7H)-tetrone

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

A0547/0025269 [DBID]
BAS 00280890 [DBID]
ZINC04031813 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 670.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.6±3.0 kJ/mol
Flash Point: 359.6±30.1 °C
Index of Refraction: 1.739
Molar Refractivity: 88.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -2.33
ACD/LogD (pH 5.5): -0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.98
ACD/LogD (pH 7.4): -0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.98
Polar Surface Area: 115 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 87.1±3.0 dyne/cm
Molar Volume: 220.0±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) =  -0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  738.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-022  (Modified Grain method)
    Subcooled liquid VP: 8.79E-019 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):  40.2
       log Kow used: -0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1047.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.314E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.30  (KowWin est)
  Log Kaw used:  -21.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8963
   Biowin2 (Non-Linear Model)     :   0.5530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7361  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5954  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2108
   Biowin6 (MITI Non-Linear Model):   0.0294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8239
 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):  1.17E-016 Pa (8.79E-019 mm Hg)
  Log Koa (Koawin est  ): 20.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E+010 
       Octanol/air (Koa) model:  2.21E+008 
   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 =  50.9311 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.520 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    :  38.57
      Log Koc:  1.586 

 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: -0.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.104E+019  hours   (3.376E+018 days)
    Half-Life from Model Lake :  8.84E+020  hours   (3.683E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000508        5.04         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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