ChemSpider 2D Image | KN3450000 | C12H8N2O5

KN3450000

  • Molecular FormulaC12H8N2O5
  • Average mass260.202 Da
  • Monoisotopic mass260.043335 Da
  • ChemSpider ID7287

More details:

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

1,1'-Oxybis(4-nitrobenzene) [ACD/IUPAC Name]
1,1'-Oxybis(4-nitrobenzène) [French] [ACD/IUPAC Name]
1,1'-Oxybis(4-nitrobenzol) [German] [ACD/IUPAC Name]
101-63-3 [RN]
1-nitro-4-(4-nitrophenoxy)benzene
202-961-3 [EINECS]
4,4'-DINITRODIPHENYL ETHER
Benzene, 1,1'-oxybis[4-nitro- [ACD/Index Name]
Bis(4-nitrophenyl) ether
Bis(p-nitrophenyl) ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

T852Y5UXCE [DBID]
536393_ALDRICH [DBID]
AI3-08831 [DBID]
BRN 2058965 [DBID]
CCRIS 5836 [DBID]
EU-0067037 [DBID]
NSC 8740 [DBID]
NSC8740 [DBID]
UNII:T852Y5UXCE [DBID]
UNII-T852Y5UXCE [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 386.2±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 174.0±22.9 °C
Index of Refraction: 1.635
Molar Refractivity: 65.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 301.99
ACD/KOC (pH 5.5): 2073.87
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 301.99
ACD/KOC (pH 7.4): 2073.87
Polar Surface Area: 101 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 183.7±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.38E-007  (Modified Grain method)
    Subcooled liquid VP: 1.16E-005 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):  6.029
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6605 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-009  atm-m3/mole
   Group Method:   1.94E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.191E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -7.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1455
   Biowin2 (Non-Linear Model)     :   0.0306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2268  (months      )
   Biowin4 (Primary Survey Model) :   3.3327  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1762
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1775
 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):  0.00155 Pa (1.16E-005 mm Hg)
  Log Koa (Koawin est  ): 10.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  0.0157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0655 
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  0.557 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9317 E-12 cm3/molecule-sec
      Half-Life =    11.480 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3416
      Log Koc:  3.534 

 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 = 2.137 (BCF = 137.2)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.868E+004  hours   (2029 days)
    Half-Life from Model Lake : 5.312E+005  hours   (2.213E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.0903          276          1000       
   Water     9.2             1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.25            1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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