ChemSpider 2D Image | 1-(4-sec-Butylphenoxy)-2-propanyl 2-ethylbutanoate | C19H30O3

1-(4-sec-Butylphenoxy)-2-propanyl 2-ethylbutanoate

  • Molecular FormulaC19H30O3
  • Average mass306.440 Da
  • Monoisotopic mass306.219482 Da
  • ChemSpider ID199038

More details:

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

1-(4-sec-Butylphenoxy)-2-propanyl 2-ethylbutanoate [ACD/IUPAC Name]
1-(4-sec-Butylphenoxy)-2-propanyl-2-ethylbutanoat [German] [ACD/IUPAC Name]
2-Éthylbutanoate de 1-(4-sec-butylphénoxy)-2-propanyle [French] [ACD/IUPAC Name]
Butanoic acid, 2-ethyl-, 1-methyl-2-[4-(1-methylpropyl)phenoxy]ethyl ester [ACD/Index Name]
1-(4-butan-2-ylphenoxy)propan-2-yl 2-ethylbutanoate
1-[4-(BUTAN-2-YL)PHENOXY]PROPAN-2-YL 2-ETHYLBUTANOATE
1-[4-(SEC-BUTYL)PHENOXY]PROPAN-2-YL 2-ETHYLBUTANOATE
5436-75-9 [RN]
6297-63-8 [RN]

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

NSC21768 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 380.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 159.8±17.8 °C
Index of Refraction: 1.484
Molar Refractivity: 90.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 5027.25
ACD/KOC (pH 5.5): 15524.06
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 5027.25
ACD/KOC (pH 7.4): 15524.06
Polar Surface Area: 36 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 316.3±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) =  6.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000103 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):  0.04159
       log Kow used: 6.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.05571 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-005  atm-m3/mole
   Group Method:   1.02E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.288E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.36  (KowWin est)
  Log Kaw used:  -3.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.719
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9624
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5292  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4609
   Biowin6 (MITI Non-Linear Model):   0.4517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0973
 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):  0.0137 Pa (0.000103 mm Hg)
  Log Koa (Koawin est  ): 9.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000218 
       Octanol/air (Koa) model:  0.00129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00783 
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  0.0932 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.2820 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.899 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.82E+004
      Log Koc:  4.260 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.313E-003  L/mol-sec
  Kb Half-Life at pH 8:      16.730  years  
  Kb Half-Life at pH 7:     167.298  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.198 (BCF = 1.578e+004)
       log Kow used: 6.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.000102 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      11.83  hours
    Half-Life from Model Lake :      275.9  hours   (11.5 days)

 Removal In Wastewater Treatment:
    Total removal:              93.21  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.104           5.8          1000       
   Water     2.88            900          1000       
   Soil      32.9            1.8e+003     1000       
   Sediment  64.1            8.1e+003     0          
     Persistence Time: 2.63e+003 hr

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