ChemSpider 2D Image | 4-(5-Propyl-2-pyridinyl)phenyl 4-(hexyloxy)benzoate | C27H31NO3

4-(5-Propyl-2-pyridinyl)phenyl 4-(hexyloxy)benzoate

  • Molecular FormulaC27H31NO3
  • Average mass417.540 Da
  • Monoisotopic mass417.230408 Da
  • ChemSpider ID4283666

More details:

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

4-(5-Propyl-2-pyridinyl)phenyl 4-(hexyloxy)benzoate [ACD/IUPAC Name]
4-(5-Propyl-2-pyridinyl)phenyl-4-(hexyloxy)benzoat [German] [ACD/IUPAC Name]
4-(Hexyloxy)benzoate de 4-(5-propyl-2-pyridinyl)phényle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(hexyloxy)-, 4-(5-propyl-2-pyridinyl)phenyl ester [ACD/Index Name]
4-(5-PROPYLPYRIDIN-2-YL)PHENYL 4-(HEXYLOXY)BENZOATE

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

ZINC02031509 [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: 564.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 295.3±30.1 °C
Index of Refraction: 1.557
Molar Refractivity: 124.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 8.35
ACD/LogD (pH 5.5): 7.59
ACD/BCF (pH 5.5): 332167.44
ACD/KOC (pH 5.5): 299118.59
ACD/LogD (pH 7.4): 7.65
ACD/BCF (pH 7.4): 383306.47
ACD/KOC (pH 7.4): 345169.59
Polar Surface Area: 48 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 387.2±3.0 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) =  7.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-011  (Modified Grain method)
    Subcooled liquid VP: 5.16E-009 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):  0.0006499
       log Kow used: 7.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0022809 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.052E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.69  (KowWin est)
  Log Kaw used:  -7.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8634
   Biowin2 (Non-Linear Model)     :   0.9851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3678  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3074
   Biowin6 (MITI Non-Linear Model):   0.0827
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3346
 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):  6.88E-007 Pa (5.16E-009 mm Hg)
  Log Koa (Koawin est  ): 15.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.36 
       Octanol/air (Koa) model:  481 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.5098 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.168 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.601E+006
      Log Koc:  6.748 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.659E-002  L/mol-sec
  Kb Half-Life at pH 8:     104.733  days   
  Kb Half-Life at pH 7:       2.867  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.370 (BCF = 234.3)
       log Kow used: 7.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.955E+006  hours   (8.145E+004 days)
    Half-Life from Model Lake : 2.133E+007  hours   (8.886E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0603          6.34         1000       
   Water     1.84            900          1000       
   Soil      32.2            1.8e+003     1000       
   Sediment  65.9            8.1e+003     0          
     Persistence Time: 3.35e+003 hr

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