ChemSpider 2D Image | p-Octyloxybenzonitrile | C15H21NO

p-Octyloxybenzonitrile

  • Molecular FormulaC15H21NO
  • Average mass231.333 Da
  • Monoisotopic mass231.162308 Da
  • ChemSpider ID128064

More details:






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

4-(Octyloxy)benzonitril [German] [ACD/IUPAC Name]
4-(Octyloxy)benzonitrile [ACD/IUPAC Name]
4-(Octyloxy)benzonitrile [French] [ACD/IUPAC Name]
88374-55-4 [RN]
Benzonitrile, 4-(octyloxy)- [ACD/Index Name]
MFCD00043483 [MDL number]
p-(octyloxy)benzonitrile
p-Octyloxybenzonitrile
4 - Octyloxybenzonitrile
4-(OCTYLOXY)BENZONITRILE|4-(OCTYLOXY)BENZONITRILE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

449059_ALDRICH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 356.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 150.3±14.3 °C
Index of Refraction: 1.502
Molar Refractivity: 70.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4061.06
ACD/KOC (pH 5.5): 13324.72
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4061.06
ACD/KOC (pH 7.4): 13324.72
Polar Surface Area: 33 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 38.7±5.0 dyne/cm
Molar Volume: 237.4±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000254 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):  0.7781
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.095986 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-005  atm-m3/mole
   Group Method:   3.88E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.956E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -3.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1848
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8458  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7950  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6700
   Biowin6 (MITI Non-Linear Model):   0.7130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4170
 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):  0.0339 Pa (0.000254 mm Hg)
  Log Koa (Koawin est  ): 8.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E-005 
       Octanol/air (Koa) model:  3.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00319 
       Mackay model           :  0.00704 
       Octanol/air (Koa) model:  0.00245 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7940 E-12 cm3/molecule-sec
      Half-Life =     0.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.889 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00511 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5072
      Log Koc:  3.705 

 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 = 2.195 (BCF = 156.7)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.000388 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.847  hours
    Half-Life from Model Lake :      169.5  hours   (7.063 days)

 Removal In Wastewater Treatment:
    Total removal:              80.53  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    77.30  percent
    Total to Air:                2.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.22            11.8         1000       
   Water     13.9            360          1000       
   Soil      66.9            720          1000       
   Sediment  18              3.24e+003    0          
     Persistence Time: 518 hr




                    

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