ChemSpider 2D Image | MFCD00184111 | C22H28O3

MFCD00184111

  • Molecular FormulaC22H28O3
  • Average mass340.456 Da
  • Monoisotopic mass340.203857 Da
  • ChemSpider ID1299463

More details:

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

2-Methoxyphenyl 3,5-bis(2-methyl-2-propanyl)benzoate [ACD/IUPAC Name]
2-methoxyphenyl 3,5-ditert-butylbenzoate
2-Methoxyphenyl-3,5-bis(2-methyl-2-propanyl)benzoat [German] [ACD/IUPAC Name]
3,5-Bis(2-méthyl-2-propanyl)benzoate de 2-méthoxyphényle [French] [ACD/IUPAC Name]
3,5-Di-tert-butyl-benzoic acid 2-methoxy-phenyl ester
Benzoic acid, 3,5-bis(1,1-dimethylethyl)-, 2-methoxyphenyl ester [ACD/Index Name]
MFCD00184111
2-methoxyphenyl 3,5-di-tert-butylbenzoate

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

CBDivE_001435 [DBID]
ZINC01850404 [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: 456.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 195.7±23.3 °C
Index of Refraction: 1.526
Molar Refractivity: 101.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.89
ACD/LogD (pH 5.5): 6.57
ACD/BCF (pH 5.5): 57450.72
ACD/KOC (pH 5.5): 88773.86
ACD/LogD (pH 7.4): 6.57
ACD/BCF (pH 7.4): 57450.72
ACD/KOC (pH 7.4): 88773.86
Polar Surface Area: 36 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 330.2±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) =  6.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-007  (Modified Grain method)
    Subcooled liquid VP: 7.55E-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):  0.008291
       log Kow used: 6.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016804 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.06E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.372E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.94  (KowWin est)
  Log Kaw used:  -3.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5237
   Biowin2 (Non-Linear Model)     :   0.7418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1046  (months      )
   Biowin4 (Primary Survey Model) :   3.3557  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4339
   Biowin6 (MITI Non-Linear Model):   0.1469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7075
 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):  0.00101 Pa (7.55E-006 mm Hg)
  Log Koa (Koawin est  ): 10.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00298 
       Octanol/air (Koa) model:  0.0103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0972 
       Mackay model           :  0.193 
       Octanol/air (Koa) model:  0.452 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6174 E-12 cm3/molecule-sec
      Half-Life =     0.495 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.937 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.257E+004
      Log Koc:  4.796 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.709E-001  L/mol-sec
  Kb Half-Life at pH 8:      46.944  days   
  Kb Half-Life at pH 7:       1.285  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.647 (BCF = 4.441e+004)
       log Kow used: 6.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.06E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      215.4  hours   (8.974 days)
    Half-Life from Model Lake :       2504  hours   (104.3 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       0.0992          11.9         1000       
   Water     1.59            1.44e+003    1000       
   Soil      31.3            2.88e+003    1000       
   Sediment  67              1.3e+004     0          
     Persistence Time: 4.63e+003 hr

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