ChemSpider 2D Image | MFCD00026582 | C20H32O3

MFCD00026582

  • Molecular FormulaC20H32O3
  • Average mass320.466 Da
  • Monoisotopic mass320.235138 Da
  • ChemSpider ID514975

More details:






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

4-(Dodécyloxy)benzoate de méthyle [French] [ACD/IUPAC Name]
40654-49-7 [RN]
Benzoic acid, 4-(dodecyloxy)-, methyl ester [ACD/Index Name]
Benzoic acid, p-(dodecyloxy)-, methyl ester
Methyl 4-(dodecyloxy)benzoate [ACD/IUPAC Name]
Methyl-4-(dodecyloxy)benzoat [German] [ACD/IUPAC Name]
MFCD00026582
methyl 4-dodecyloxybenzoate
METHYL 4-N-DODECYLOXYBENZOATE
Methyl p-(dodecyloxy)benzoate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 420.0±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 178.6±15.8 °C
Index of Refraction: 1.487
Molar Refractivity: 95.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 8.11
ACD/LogD (pH 5.5): 7.67
ACD/BCF (pH 5.5): 398412.31
ACD/KOC (pH 5.5): 355050.88
ACD/LogD (pH 7.4): 7.67
ACD/BCF (pH 7.4): 398412.31
ACD/KOC (pH 7.4): 355050.88
Polar Surface Area: 36 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 332.9±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) =  7.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-006  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  0.005308
       log Kow used: 7.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0047912 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-005  atm-m3/mole
   Group Method:   6.29E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.231E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.31  (KowWin est)
  Log Kaw used:  -2.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0095
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8714  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9605  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8750
   Biowin6 (MITI Non-Linear Model):   0.9078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6132
 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):  0.00227 Pa (1.7E-005 mm Hg)
  Log Koa (Koawin est  ): 10.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  0.00265 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0456 
       Mackay model           :  0.0957 
       Octanol/air (Koa) model:  0.175 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.7755 E-12 cm3/molecule-sec
      Half-Life =     0.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.171 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0707 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.637E+004
      Log Koc:  4.666 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.723E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.844  years  
  Kb Half-Life at pH 7:      28.438  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.884 (BCF = 765)
       log Kow used: 7.31 (estimated)

 Volatilization from Water:
    Henry LC:  0.000629 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.493  hours
    Half-Life from Model Lake :      188.2  hours   (7.842 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.295           8.34         1000       
   Water     3.93            360          1000       
   Soil      29              720          1000       
   Sediment  66.7            3.24e+003    0          
     Persistence Time: 1.21e+003 hr




                    

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