ChemSpider 2D Image | MFCD00024691 | C18H20N2O6

MFCD00024691

  • Molecular FormulaC18H20N2O6
  • Average mass360.361 Da
  • Monoisotopic mass360.132141 Da
  • ChemSpider ID203304

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

1,1'-[1,6-Hexandiylbis(oxy)]bis(4-nitrobenzol) [German] [ACD/IUPAC Name]
1,1'-[1,6-Hexanediylbis(oxy)]bis(4-nitrobenzene) [ACD/IUPAC Name]
1,1'-[1,6-Hexanediylbis(oxy)]bis(4-nitrobenzène) [French] [ACD/IUPAC Name]
1,6-Bis(4-nitrophenoxy)hexane
1,6-di(4-nitrophenoxy)hexane
1-Nitro-4-([6-(4-nitrophenoxy)hexyl]oxy)benzene
7511-70-8 [RN]
Benzene, 1,1'-[1,6-hexanediylbis(oxy)]bis[4-nitro- [ACD/Index Name]
MFCD00024691
1,1'-[Hexane-1,6-diylbis(oxy)]bis(4-nitrobenzene)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC31387 [DBID]
ZINC01663830 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 539.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 220.0±27.9 °C
Index of Refraction: 1.577
Molar Refractivity: 95.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3871.56
ACD/KOC (pH 5.5): 12876.64
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3871.56
ACD/KOC (pH 7.4): 12876.64
Polar Surface Area: 110 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 288.0±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-009  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  0.05277
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0056241 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.85E-011  atm-m3/mole
   Group Method:   2.23E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.465E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -8.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2297
   Biowin2 (Non-Linear Model)     :   0.0673
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9474  (months      )
   Biowin4 (Primary Survey Model) :   3.2653  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0176
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1565
 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):  1.49E-005 Pa (1.12E-007 mm Hg)
  Log Koa (Koawin est  ): 13.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.201 
       Octanol/air (Koa) model:  17.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.879 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2586 E-12 cm3/molecule-sec
      Half-Life =     0.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.91 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.641E+004
      Log Koc:  4.751 

 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 = 3.463 (BCF = 2903)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.984E+004  hours   (2077 days)
    Half-Life from Model Lake : 5.439E+005  hours   (2.266E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       0.0822          8.48         1000       
   Water     5.43            1.44e+003    1000       
   Soil      55.4            2.88e+003    1000       
   Sediment  39.1            1.3e+004     0          
     Persistence Time: 3.15e+003 hr




                    

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