ChemSpider 2D Image | 4-(Hexyloxy)phthalonitrile | C14H16N2O

4-(Hexyloxy)phthalonitrile

  • Molecular FormulaC14H16N2O
  • Average mass228.290 Da
  • Monoisotopic mass228.126266 Da
  • ChemSpider ID468765

More details:

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

1,2-Benzenedicarbonitrile, 4-(hexyloxy)- [ACD/Index Name]
104949-82-8 [RN]
4-(HEXYLOXY)BENZENE-1,2-DICARBONITRILE
4-(Hexyloxy)phtalonitrile [French] [ACD/IUPAC Name]
4-(Hexyloxy)phthalonitril [German] [ACD/IUPAC Name]
4-(Hexyloxy)phthalonitrile [ACD/IUPAC Name]
4-N-HEXYLOXYPHTHALONITRILE
[104949-82-8] [RN]
1,2-Benzenedicarbonitrile,4-(hexyloxy)-
4-hexoxybenzene-1,2-dicarbonitrile
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 399.5±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 159.9±18.0 °C
Index of Refraction: 1.522
Molar Refractivity: 65.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 414.23
ACD/KOC (pH 5.5): 2600.30
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 414.23
ACD/KOC (pH 7.4): 2600.30
Polar Surface Area: 57 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 214.4±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.39E-006  (Modified Grain method)
    Subcooled liquid VP: 6.93E-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):  13.59
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33185 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-007  atm-m3/mole
   Group Method:   1.62E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.855E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -5.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4932
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7701  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6436
   Biowin6 (MITI Non-Linear Model):   0.5629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4605
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00924 Pa (6.93E-005 mm Hg)
  Log Koa (Koawin est  ): 8.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000325 
       Octanol/air (Koa) model:  0.000204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0116 
       Mackay model           :  0.0253 
       Octanol/air (Koa) model:  0.016 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6679 E-12 cm3/molecule-sec
      Half-Life =     0.683 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.192 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0185 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4763
      Log Koc:  3.678 

 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 = 2.090 (BCF = 123)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      547.6  hours   (22.82 days)
    Half-Life from Model Lake :       6101  hours   (254.2 days)

 Removal In Wastewater Treatment:
    Total removal:              16.13  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.27            16.4         1000       
   Water     23.8            360          1000       
   Soil      73.6            720          1000       
   Sediment  1.35            3.24e+003    0          
     Persistence Time: 483 hr

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