ChemSpider 2D Image | 4-(5-Pentyl-1,3-dioxan-2-yl)benzonitrile | C16H21NO2

4-(5-Pentyl-1,3-dioxan-2-yl)benzonitrile

  • Molecular FormulaC16H21NO2
  • Average mass259.343 Da
  • Monoisotopic mass259.157227 Da
  • ChemSpider ID473021

More details:

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

278-001-2 [EINECS]
4-(5-Pentyl-1,3-dioxan-2-yl)benzonitril [German] [ACD/IUPAC Name]
4-(5-Pentyl-1,3-dioxan-2-yl)benzonitrile [ACD/IUPAC Name]
4-(5-Pentyl-1,3-dioxan-2-yl)benzonitrile [French] [ACD/IUPAC Name]
74800-62-7 [RN]
Benzonitrile, 4-(5-pentyl-1,3-dioxan-2-yl)- [ACD/Index Name]
2-(4-Cyanophenyl)-5-n-Pentyl-1,3-Dioxane
2-(4-Cyanophenyl)-5-n-pentyl-1,3-dioxine
4-(5-pentyl-1,3-dioxane-2-yl)benzonitrile
74240-66-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02565420 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 393.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 134.9±19.7 °C
Index of Refraction: 1.526
Molar Refractivity: 74.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 664.16
ACD/KOC (pH 5.5): 3645.74
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 664.16
ACD/KOC (pH 7.4): 3645.74
Polar Surface Area: 42 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 42.6±5.0 dyne/cm
Molar Volume: 242.3±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-006  (Modified Grain method)
    Subcooled liquid VP: 4.65E-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):  7.191
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3872 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.52E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.506E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -5.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3448
   Biowin2 (Non-Linear Model)     :   0.2602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8247  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6579  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2883
   Biowin6 (MITI Non-Linear Model):   0.1074
 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):  0.0062 Pa (4.65E-005 mm Hg)
  Log Koa (Koawin est  ): 9.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000484 
       Octanol/air (Koa) model:  0.000355 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0172 
       Mackay model           :  0.0373 
       Octanol/air (Koa) model:  0.0276 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4991 E-12 cm3/molecule-sec
      Half-Life =     0.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  215.5
      Log Koc:  2.333 

 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 = 2.185 (BCF = 153.2)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9906  hours   (412.7 days)
    Half-Life from Model Lake : 1.082E+005  hours   (4508 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.492           7.9          1000       
   Water     21.6            360          1000       
   Soil      76.3            720          1000       
   Sediment  1.61            3.24e+003    0          
     Persistence Time: 540 hr

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