ChemSpider 2D Image | 4-DODECYLOXYBENZONITRILE | C19H29NO

4-DODECYLOXYBENZONITRILE

  • Molecular FormulaC19H29NO
  • Average mass287.440 Da
  • Monoisotopic mass287.224915 Da
  • ChemSpider ID2029399

More details:

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

29147-92-0 [RN]
4-(Dodecyloxy)benzonitril [German] [ACD/IUPAC Name]
4-(Dodecyloxy)benzonitrile [ACD/IUPAC Name]
4-(Dodécyloxy)benzonitrile [French] [ACD/IUPAC Name]
4-DODECYLOXYBENZONITRILE
Benzonitrile, 4-(dodecyloxy)- [ACD/Index Name]
4-(dodecyloxy)benzonitrile (en)Benzonitrile, 4-(dodecyloxy)- (en)
4-dodecoxybenzonitrile
4-dodecyloxybenzenecarbonitrile
4-Dodecyloxy-benzonitrile
More...

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

PubChem Substance ID 24859066 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 413.2±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.6±3.0 kJ/mol
    Flash Point: 173.4±15.1 °C
    Index of Refraction: 1.498
    Molar Refractivity: 88.6±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 7.72
    ACD/LogD (pH 5.5): 7.35
    ACD/BCF (pH 5.5): 228014.83
    ACD/KOC (pH 5.5): 238125.17
    ACD/LogD (pH 7.4): 7.35
    ACD/BCF (pH 7.4): 228014.83
    ACD/KOC (pH 7.4): 238125.17
    Polar Surface Area: 33 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 38.3±5.0 dyne/cm
    Molar Volume: 302.5±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) =  7.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-006  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  0.00793
       log Kow used: 7.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00084809 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.95E-005  atm-m3/mole
   Group Method:   1.54E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.157E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.02  (KowWin est)
  Log Kaw used:  -2.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1580
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7218  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7007
   Biowin6 (MITI Non-Linear Model):   0.7327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5210
 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):  0.00261 Pa (1.96E-005 mm Hg)
  Log Koa (Koawin est  ): 9.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  0.000904 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0398 
       Mackay model           :  0.0841 
       Octanol/air (Koa) model:  0.0674 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4462 E-12 cm3/molecule-sec
      Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.062 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.869E+004
      Log Koc:  4.769 

 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 = 3.278 (BCF = 1899)
       log Kow used: 7.02 (estimated)

 Volatilization from Water:
    Henry LC:  0.00154 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.375  hours
    Half-Life from Model Lake :      168.1  hours   (7.003 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.14            9.35         1000       
   Water     2.1             900          1000       
   Soil      30.1            1.8e+003     1000       
   Sediment  67.7            8.1e+003     0          
     Persistence Time: 2.92e+003 hr

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