ChemSpider 2D Image | MFCD00024687 | C15H14N2O6

MFCD00024687

  • Molecular FormulaC15H14N2O6
  • Average mass318.281 Da
  • Monoisotopic mass318.085175 Da
  • ChemSpider ID224764

More details:

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

1,1'-[1,3-Propandiylbis(oxy)]bis(4-nitrobenzol) [German] [ACD/IUPAC Name]
1,1'-[1,3-Propanediylbis(oxy)]bis(4-nitrobenzene) [ACD/IUPAC Name]
1,1'-[1,3-Propanediylbis(oxy)]bis(4-nitrobenzène) [French] [ACD/IUPAC Name]
1,3-BIS(4-NITROPHENOXY)PROPANE
1,3-bis-(p-nitrophenoxy)propane
1-Nitro-4-[3-(4-nitrophenoxy)propoxy]benzene
3722-79-0 [RN]
Benzene, 1,1'-[1,3-propanediylbis(oxy)]bis[4-nitro- [ACD/Index Name]
MFCD00024687
Propane, 1,3-bis(p-nitrophenoxy)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS019514 [DBID]
AIDS-019514 [DBID]
Maybridge1_005919 [DBID]
NCIOpen2_009132 [DBID]
NSC82953 [DBID]
ZINC01730534 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 508.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 222.8±26.5 °C
Index of Refraction: 1.599
Molar Refractivity: 81.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 477.67
ACD/KOC (pH 5.5): 2879.52
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 477.67
ACD/KOC (pH 7.4): 2879.52
Polar Surface Area: 110 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 238.5±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-008  (Modified Grain method)
    Subcooled liquid VP: 8.25E-007 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):  1.71
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20285 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-011  atm-m3/mole
   Group Method:   7.92E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.437E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -8.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2498
   Biowin2 (Non-Linear Model)     :   0.1159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0404  (months      )
   Biowin4 (Primary Survey Model) :   3.3260  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0055
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0785
 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):  0.00011 Pa (8.25E-007 mm Hg)
  Log Koa (Koawin est  ): 12.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0273 
       Octanol/air (Koa) model:  1.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.496 
       Mackay model           :  0.686 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3521 E-12 cm3/molecule-sec
      Half-Life =     0.501 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.011 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.591 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8991
      Log Koc:  3.954 

 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 = 2.328 (BCF = 213)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.319E+005  hours   (5495 days)
    Half-Life from Model Lake : 1.439E+006  hours   (5.996E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.0597          12           1000       
   Water     9.59            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  2.42            1.3e+004     0          
     Persistence Time: 2.53e+003 hr

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