ChemSpider 2D Image | MFCD02363028 | C18H20O3

MFCD02363028

  • Molecular FormulaC18H20O3
  • Average mass284.350 Da
  • Monoisotopic mass284.141235 Da
  • ChemSpider ID192438

More details:

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

363599-46-6 [RN]
4-(2-Methyl-2-propanyl)phenyl 4-methoxybenzoate [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)phenyl-4-methoxybenzoat [German] [ACD/IUPAC Name]
4-Méthoxybenzoate de 4-(2-méthyl-2-propanyl)phényle [French] [ACD/IUPAC Name]
4-tert-butylphenyl 4-methoxybenzoate
Benzoic acid, 4-methoxy-, 4-(1,1-dimethylethyl)phenyl ester [ACD/Index Name]
MFCD02363028
4-(tert-butyl)phenyl 4-methoxybenzoate

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

NSC6732 [DBID]
ZINC00608421 [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: 403.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 170.9±21.4 °C
Index of Refraction: 1.542
Molar Refractivity: 83.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 5.15
ACD/BCF (pH 5.5): 4839.03
ACD/KOC (pH 5.5): 15105.76
ACD/LogD (pH 7.4): 5.15
ACD/BCF (pH 7.4): 4839.03
ACD/KOC (pH 7.4): 15105.76
Polar Surface Area: 36 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 263.5±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.7E-006  (Modified Grain method)
    Subcooled liquid VP: 5.22E-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):  0.7579
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.814E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -4.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7343
   Biowin2 (Non-Linear Model)     :   0.9728
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4407  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5901  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5401
   Biowin6 (MITI Non-Linear Model):   0.3830
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2300
 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):  0.00696 Pa (5.22E-005 mm Hg)
  Log Koa (Koawin est  ): 9.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000431 
       Octanol/air (Koa) model:  0.000336 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0153 
       Mackay model           :  0.0333 
       Octanol/air (Koa) model:  0.0262 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0896 E-12 cm3/molecule-sec
      Half-Life =     0.444 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.328 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8589
      Log Koc:  3.934 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.781E-001  L/mol-sec
  Kb Half-Life at pH 8:      28.846  days   
  Kb Half-Life at pH 7:     288.458  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.177 (BCF = 1504)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      505.4  hours   (21.06 days)
    Half-Life from Model Lake :       5655  hours   (235.6 days)

 Removal In Wastewater Treatment:
    Total removal:              78.94  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.23  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.297           10.7         1000       
   Water     11.2            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  28              8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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