ChemSpider 2D Image | 2,5-Dihexylterephthalonitrile | C20H28N2

2,5-Dihexylterephthalonitrile

  • Molecular FormulaC20H28N2
  • Average mass296.450 Da
  • Monoisotopic mass296.225250 Da
  • ChemSpider ID1418001

More details:

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

1,4-Benzenedicarbonitrile, 2,5-dihexyl- [ACD/Index Name]
2,5-Dihexyltéréphtalonitrile [French] [ACD/IUPAC Name]
2,5-Dihexylterephthalonitril [German] [ACD/IUPAC Name]
2,5-Dihexylterephthalonitrile [ACD/IUPAC Name]
117635-25-3 [RN]
2,5-dihexylbenzene-1,4-dicarbonitrile
AC1LY7O1
AGN-PC-0K9CMT
MCULE-5956577517
MolPort-002-837-340

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

AO-289/15480080 [DBID]
ZINC02179664 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 424.1±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 184.4±19.3 °C
    Index of Refraction: 1.511
    Molar Refractivity: 91.4±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 7.20
    ACD/LogD (pH 5.5): 6.87
    ACD/BCF (pH 5.5): 98425.32
    ACD/KOC (pH 5.5): 130510.34
    ACD/LogD (pH 7.4): 6.87
    ACD/BCF (pH 7.4): 98425.32
    ACD/KOC (pH 7.4): 130510.34
    Polar Surface Area: 48 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 42.1±5.0 dyne/cm
    Molar Volume: 305.4±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) =  7.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-007  (Modified Grain method)
    Subcooled liquid VP: 2.81E-006 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):  0.006133
       log Kow used: 7.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00016826 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-005  atm-m3/mole
   Group Method:   1.62E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.887E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.09  (KowWin est)
  Log Kaw used:  -3.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5466
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8263  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6907  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2747
   Biowin6 (MITI Non-Linear Model):   0.1092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1850
 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):  0.000375 Pa (2.81E-006 mm Hg)
  Log Koa (Koawin est  ): 10.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00801 
       Octanol/air (Koa) model:  0.0071 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.224 
       Mackay model           :  0.39 
       Octanol/air (Koa) model:  0.362 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5446 E-12 cm3/molecule-sec
      Half-Life =     0.790 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.476 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.197E+005
      Log Koc:  5.623 

 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 = 3.183 (BCF = 1525)
       log Kow used: 7.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      63.98  hours   (2.666 days)
    Half-Life from Model Lake :      842.4  hours   (35.1 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.48            19           1000       
   Water     3.98            360          1000       
   Soil      30.9            720          1000       
   Sediment  64.6            3.24e+003    0          
     Persistence Time: 1.27e+003 hr

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