ChemSpider 2D Image | 1-(Dodecyloxy)-4-[4-(4-methoxyphenyl)-1,3-butadiyn-1-yl]benzene | C29H36O2

1-(Dodecyloxy)-4-[4-(4-methoxyphenyl)-1,3-butadiyn-1-yl]benzene

  • Molecular FormulaC29H36O2
  • Average mass416.595 Da
  • Monoisotopic mass416.271515 Da
  • ChemSpider ID8246079

More details:






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

1-(Dodecyloxy)-4-[4-(4-methoxyphenyl)-1,3-butadiin-1-yl]benzol [German] [ACD/IUPAC Name]
1-(Dodecyloxy)-4-[4-(4-methoxyphenyl)-1,3-butadiyn-1-yl]benzene [ACD/IUPAC Name]
1-(Dodécyloxy)-4-[4-(4-méthoxyphényl)-1,3-butadiyn-1-yl]benzène [French] [ACD/IUPAC Name]
160094-48-4 [RN]
Benzene, 1-(dodecyloxy)-4-[4-(4-methoxyphenyl)-1,3-butadiyn-1-yl]- [ACD/Index Name]
Benzene, 1-(dodecyloxy)-4-[4-(4-methoxyphenyl)-1,3-butadiynyl]-
1-(DODECYLOXY)-4-[4-(4-METHOXYPHENYL)BUTA-1,3-DIYN-1-YL]BENZENE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 540.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 173.7±29.6 °C
Index of Refraction: 1.554
Molar Refractivity: 129.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 12.08
ACD/LogD (pH 5.5): 10.55
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.55
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 18 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 45.4±5.0 dyne/cm
Molar Volume: 404.6±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) =  10.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-010  (Modified Grain method)
    Subcooled liquid VP: 1.64E-008 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):  3.249e-006
       log Kow used: 10.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1661e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.497E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.39  (KowWin est)
  Log Kaw used:  -3.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9215
   Biowin2 (Non-Linear Model)     :   0.9687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4606  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6700  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4733
   Biowin6 (MITI Non-Linear Model):   0.2439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2377
 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):  2.19E-006 Pa (1.64E-008 mm Hg)
  Log Koa (Koawin est  ): 14.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37 
       Octanol/air (Koa) model:  40.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.1771 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.095 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.072000 E-17 cm3/molecule-sec
      Half-Life =    15.917 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.016E+007
      Log Koc:  7.479 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      328.6  hours   (13.69 days)
    Half-Life from Model Lake :       3756  hours   (156.5 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0293          2.18         1000       
   Water     1.87            900          1000       
   Soil      29.3            1.8e+003     1000       
   Sediment  68.8            8.1e+003     0          
     Persistence Time: 3.18e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement