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ChemSpider 2D Image | Ethyl 4-(2-(t-butylcarbonyloxy)butoxy)benzoate | C18H26O5

Ethyl 4-(2-(t-butylcarbonyloxy)butoxy)benzoate

  • Molecular FormulaC18H26O5
  • Average mass322.396 Da
  • Monoisotopic mass322.178009 Da
  • ChemSpider ID142917

More details:

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

4-{2-[(2,2-Diméthylpropanoyl)oxy]butoxy}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(2-(2,2-dimethyl-1-oxopropoxy)butoxy)-, ethyl ester
Benzoic acid, 4-[2-(2,2-dimethyl-1-oxopropoxy)butoxy]-, ethyl ester [ACD/Index Name]
Ethyl 4-(2-(t-butylcarbonyloxy)butoxy)benzoate
Ethyl 4-(2-(tert-butylcarbonyloxy)butoxy)benzoate
Ethyl 4-{2-[(2,2-dimethylpropanoyl)oxy]butoxy}benzoate [ACD/IUPAC Name]
Ethyl-4-{2-[(2,2-dimethylpropanoyl)oxy]butoxy}benzoat [German] [ACD/IUPAC Name]
56219-74-0 [RN]
69522-82-3 [RN]
71251-33-7 [RN]
More...

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

ZR 2646 [DBID]
ZR-2646 [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: 404.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 173.9±21.8 °C
Index of Refraction: 1.492
Molar Refractivity: 88.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1218.28
ACD/KOC (pH 5.5): 5628.31
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1218.28
ACD/KOC (pH 7.4): 5628.31
Polar Surface Area: 62 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 303.8±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.35E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000102 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):  0.8732
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0568 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.057E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -5.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8904
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4969  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7642  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8358
   Biowin6 (MITI Non-Linear Model):   0.8318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1561
 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):  0.0136 Pa (0.000102 mm Hg)
  Log Koa (Koawin est  ): 10.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000221 
       Octanol/air (Koa) model:  0.00847 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0079 
       Mackay model           :  0.0173 
       Octanol/air (Koa) model:  0.404 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1350 E-12 cm3/molecule-sec
      Half-Life =     0.483 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.799 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1233
      Log Koc:  3.091 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.331E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.650  years  
  Kb Half-Life at pH 7:      16.496  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.921 (BCF = 834)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.961E+004  hours   (1234 days)
    Half-Life from Model Lake : 3.232E+005  hours   (1.347E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       0.142           11.6         1000       
   Water     11.1            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  13.1            8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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