ChemSpider 2D Image | 4-(Heptyloxy)benzonitrile | C14H19NO

4-(Heptyloxy)benzonitrile

  • Molecular FormulaC14H19NO
  • Average mass217.307 Da
  • Monoisotopic mass217.146667 Da
  • ChemSpider ID4400895

More details:

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

4-(Heptyloxy)benzonitril [German] [ACD/IUPAC Name]
4-(Heptyloxy)benzonitrile [ACD/IUPAC Name]
4-(Heptyloxy)benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-(heptyloxy)- [ACD/Index Name]
[29147-88-4] [RN]
29147-88-4 [RN]
4-(HEPTYLOXY)BENZONITRILE|4-(HEPTYLOXY)BENZONITRILE
4-heptoxybenzonitrile
4-heptyloxybenzenecarbonitrile
4-N-Heptyloxybenzonitrile
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 341.3±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.5±3.0 kJ/mol
    Flash Point: 144.1±14.3 °C
    Index of Refraction: 1.504
    Molar Refractivity: 65.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.06
    ACD/LogD (pH 5.5): 4.67
    ACD/BCF (pH 5.5): 2071.18
    ACD/KOC (pH 5.5): 8228.97
    ACD/LogD (pH 7.4): 4.67
    ACD/BCF (pH 7.4): 2071.18
    ACD/KOC (pH 7.4): 8228.97
    Polar Surface Area: 33 Å2
    Polarizability: 26.0±0.5 10-24cm3
    Surface Tension: 38.9±5.0 dyne/cm
    Molar Volume: 221.1±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000123  (Modified Grain method)
    Subcooled liquid VP: 0.000502 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):  2.429
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3105 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-005  atm-m3/mole
   Group Method:   2.74E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.448E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -3.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1914
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8768  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8152  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6623
   Biowin6 (MITI Non-Linear Model):   0.7080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3910
 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):  0.0669 Pa (0.000502 mm Hg)
  Log Koa (Koawin est  ): 7.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.48E-005 
       Octanol/air (Koa) model:  1.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00162 
       Mackay model           :  0.00357 
       Octanol/air (Koa) model:  0.00106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3809 E-12 cm3/molecule-sec
      Half-Life =     0.525 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.298 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00259 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2750
      Log Koc:  3.439 

 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 = 2.817 (BCF = 656.1)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.000274 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.654  hours
    Half-Life from Model Lake :      174.4  hours   (7.266 days)

 Removal In Wastewater Treatment:
    Total removal:              62.37  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    57.45  percent
    Total to Air:                4.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.43            12.6         1000       
   Water     16.7            360          1000       
   Soil      74.4            720          1000       
   Sediment  7.46            3.24e+003    0          
     Persistence Time: 464 hr

    Click to predict properties on the Chemicalize site


    Advertisement