ChemSpider 2D Image | MFCD00026561 | C25H42O3

MFCD00026561

  • Molecular FormulaC25H42O3
  • Average mass390.599 Da
  • Monoisotopic mass390.313385 Da
  • ChemSpider ID306755

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

2-(4-(TERT-PENTYL)PHENOXY)ETHYL LAURATE
2-(p-tert-Amylphenoxy)ethyl laurate
2-[4-(2-Methyl-2-butanyl)phenoxy]ethyl laurate [ACD/IUPAC Name]
2-[4-(2-Methyl-2-butanyl)phenoxy]ethyllaurat [German] [ACD/IUPAC Name]
6835-14-9 [RN]
Dodecanoic acid, 2-[4- (1,1-dimethylpropyl)phenoxy]ethyl ester
Dodecanoic acid, 2-[4-(1,1-dimethylpropyl)phenoxy]ethyl ester [ACD/Index Name]
Laurate de 2-[4-(2-méthyl-2-butanyl)phénoxy]éthyle [French] [ACD/IUPAC Name]
MFCD00026561
2-(4-(Tert-pentyl)phenoxy)ethyl dodecanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC403669 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 468.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 201.6±18.6 °C
Index of Refraction: 1.481
Molar Refractivity: 118.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 9.14
ACD/LogD (pH 5.5): 9.18
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2338675.25
ACD/LogD (pH 7.4): 9.18
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2338675.25
Polar Surface Area: 36 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 414.7±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) =  9.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-008  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  3.175e-005
       log Kow used: 9.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2266e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-005  atm-m3/mole
   Group Method:   2.13E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.126E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.42  (KowWin est)
  Log Kaw used:  -2.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7922
   Biowin2 (Non-Linear Model)     :   0.9804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5043  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8336
   Biowin6 (MITI Non-Linear Model):   0.8262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1719
 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):  0.000167 Pa (1.25E-006 mm Hg)
  Log Koa (Koawin est  ): 12.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.018 
       Octanol/air (Koa) model:  0.269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.394 
       Mackay model           :  0.59 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.2708 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.492 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.999E+005
      Log Koc:  5.845 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     129.295  days   
  Kb Half-Life at pH 7:       3.540  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.000213 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.449  hours
    Half-Life from Model Lake :        247  hours   (10.29 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.0669          5.21         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




                    

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