ChemSpider 2D Image | 4-Cyanophenyl 4-(3-Butenyloxy)benzoate | C18H15NO3

4-Cyanophenyl 4-(3-Butenyloxy)benzoate

  • Molecular FormulaC18H15NO3
  • Average mass293.317 Da
  • Monoisotopic mass293.105194 Da
  • ChemSpider ID521847

More details:

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

114482-57-4 [RN]
4-(3-Butén-1-yloxy)benzoate de 4-cyanophényle [French] [ACD/IUPAC Name]
4-Cyanophenyl 4-(3-buten-1-yloxy)benzoate [ACD/IUPAC Name]
4-Cyanophenyl 4-(3-Butenyloxy)benzoate
4-Cyanophenyl 4-(but-3-en-1-yloxy)benzoate
4-Cyanphenyl-4-(3-buten-1-yloxy)benzoat [German] [ACD/IUPAC Name]
Benzoic acid, 4-(3-buten-1-yloxy)-, 4-cyanophenyl ester [ACD/Index Name]
p-Cyanophenyl p-(3-butenyloxy)benzoate
(4-cyanophenyl) 4-but-3-enoxybenzoate
[114482-57-4] [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 472.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 205.7±17.6 °C
Index of Refraction: 1.586
Molar Refractivity: 82.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 757.58
ACD/KOC (pH 5.5): 4005.85
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 757.58
ACD/KOC (pH 7.4): 4005.85
Polar Surface Area: 59 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 246.0±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-007  (Modified Grain method)
    Subcooled liquid VP: 4.05E-006 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):  2.746
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33528 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.909E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -6.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2210
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5507  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6654  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6333
   Biowin6 (MITI Non-Linear Model):   0.4916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2539
 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):  0.00054 Pa (4.05E-006 mm Hg)
  Log Koa (Koawin est  ): 10.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00556 
       Octanol/air (Koa) model:  0.0048 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.167 
       Mackay model           :  0.308 
       Octanol/air (Koa) model:  0.277 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.5348 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.270 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.237 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4479
      Log Koc:  3.651 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.912E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.570  days   
  Kb Half-Life at pH 7:     135.701  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.387 (BCF = 244)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.834E+004  hours   (3264 days)
    Half-Life from Model Lake : 8.548E+005  hours   (3.562E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.0643          3.79         1000       
   Water     13.4            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  3.25            8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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