ChemSpider 2D Image | 4,4'-[1,5-Pentanediylbis(oxy)]dibenzonitrile | C19H18N2O2

4,4'-[1,5-Pentanediylbis(oxy)]dibenzonitrile

  • Molecular FormulaC19H18N2O2
  • Average mass306.358 Da
  • Monoisotopic mass306.136841 Da
  • ChemSpider ID73982

More details:

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

231-263-1 [EINECS]
4,4'-[1,5-Pentandiylbis(oxy)]dibenzonitril [German] [ACD/IUPAC Name]
4,4'-[1,5-Pentanediylbis(oxy)]dibenzonitrile [ACD/IUPAC Name]
4,4'-[1,5-Pentanediylbis(oxy)]dibenzonitrile [French] [ACD/IUPAC Name]
7467-71-2 [RN]
Benzonitrile, 4,4'-(1,5-pentanediylbis(oxy))bis-
Benzonitrile, 4,4'-[1,5-pentanediylbis(oxy)]bis- [ACD/Index Name]
4-([5-(4-Cyanophenoxy)pentyl]oxy)benzonitrile
4,4'-(PENTANE-1,5-DIYLBIS(OXY))DIBENZONITRILE
4,4`-(PENTANE-1,5-DIYLBIS(OXY))DIBENZONITRILE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC400559 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 515.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 199.7±18.8 °C
Index of Refraction: 1.576
Molar Refractivity: 87.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 890.57
ACD/KOC (pH 5.5): 4497.50
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 890.57
ACD/KOC (pH 7.4): 4497.50
Polar Surface Area: 66 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 263.6±5.0 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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-008  (Modified Grain method)
    Subcooled liquid VP: 6.05E-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):  1.127
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0088849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-010  atm-m3/mole
   Group Method:   1.58E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.152E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -7.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4795
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2411  (months      )
   Biowin4 (Primary Survey Model) :   3.4296  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6473
   Biowin6 (MITI Non-Linear Model):   0.4758
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5586
 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):  8.07E-005 Pa (6.05E-007 mm Hg)
  Log Koa (Koawin est  ): 12.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0372 
       Octanol/air (Koa) model:  0.352 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.573 
       Mackay model           :  0.748 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0644 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.132 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.661 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.269E+004
      Log Koc:  4.630 

 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 = 2.668 (BCF = 465.3)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.486E+004  hours   (2703 days)
    Half-Life from Model Lake : 7.077E+005  hours   (2.949E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.0838          8.26         1000       
   Water     9.79            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  7.14            1.3e+004     0          
     Persistence Time: 2.33e+003 hr

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