ChemSpider 2D Image | PiB | C22H18N2O8

PiB

  • Molecular FormulaC22H18N2O8
  • Average mass438.387 Da
  • Monoisotopic mass438.106323 Da
  • ChemSpider ID559058

More details:

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

2,2'-(1,3,6,8-Tétraoxo-1,3,6,8-tétrahydrobenzo[lmn][3,8]phénanthroline-2,7-diyl)diacétate de diéthyle [French] [ACD/IUPAC Name]
64005-90-9 [RN]
Benzo[lmn][3,8]phenanthroline-2,7-diacetic acid, 1,3,6,8-tetrahydro-1,3,6,8-tetraoxo-, diethyl ester [ACD/Index Name]
Diethyl 2,2'-(1,3,6,8-tetraoxo-1,3,6,8-tetrahydrobenzo[lmn][3,8]phenanthroline-2,7-diyl)diacetate [ACD/IUPAC Name]
Diethyl-2,2'-(1,3,6,8-tetraoxo-1,3,6,8-tetrahydrobenzo[lmn][3,8]phenanthrolin-2,7-diyl)diacetat [German] [ACD/IUPAC Name]
MFCD00333607
PiB
PPIase-Parvulin Inhibitor
1,3,6,8-tetrahydro-1,3,6,8-tetraoxo-benzo[lmn][3,8]phenanthroline-2,7-diacetic acid, 2,7-diethyl ester
BENZO[LMN][3,8]PHENANTHROLINE-2,7-DIACETICACID, 1,3,6,8-TETRAHYDRO-1,3,6,8-TETRAOXO-, 2,7-DIETHYL ESTER
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 636.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 338.7±30.1 °C
Index of Refraction: 1.642
Molar Refractivity: 107.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.18
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.47
ACD/KOC (pH 5.5): 199.56
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.47
ACD/KOC (pH 7.4): 199.56
Polar Surface Area: 127 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 66.0±3.0 dyne/cm
Molar Volume: 298.0±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  733.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.61E-018  (Modified Grain method)
    Subcooled liquid VP: 2.12E-014 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):  10.58
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6237 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.240E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -18.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8872
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5108  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6732  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3267
   Biowin6 (MITI Non-Linear Model):   0.0474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7429
 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):  2.83E-012 Pa (2.12E-014 mm Hg)
  Log Koa (Koawin est  ): 19.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+006 
       Octanol/air (Koa) model:  5.24E+006 
   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 =  38.8866 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.301 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    :  3085
      Log Koc:  3.489 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.148E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.986  days   
  Kb Half-Life at pH 7:      69.864  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.303 (BCF = 2.007)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.353E+016  hours   (2.231E+015 days)
    Half-Life from Model Lake :  5.84E+017  hours   (2.433E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       3.04e-005       6.6          1000       
   Water     36.5            900          1000       
   Soil      63.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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