ChemSpider 2D Image | 4-(2-Methyl-2-propanyl)-2-(1-phenylethyl)phenyl butyrate | C22H28O2

4-(2-Methyl-2-propanyl)-2-(1-phenylethyl)phenyl butyrate

  • Molecular FormulaC22H28O2
  • Average mass324.457 Da
  • Monoisotopic mass324.208923 Da
  • ChemSpider ID199507

More details:

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

4-(2-Methyl-2-propanyl)-2-(1-phenylethyl)phenyl butyrate [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)-2-(1-phenylethyl)phenylbutyrat [German] [ACD/IUPAC Name]
Butanoic acid, 4-(1,1-dimethylethyl)-2-(1-phenylethyl)phenyl ester [ACD/Index Name]
Butyrate de 4-(2-méthyl-2-propanyl)-2-(1-phényléthyl)phényle [French] [ACD/IUPAC Name]
2-(1-PHENYLETHYL)-4-TERT-BUTYL-PHENYL] BUTANOATE
4-(tert-Butyl)-2-(1-phenylethyl)phenyl butyrate
4-TERT-BUTYL-2-(1-PHENYLETHYL)PHENYL BUTANOATE
6316-32-1 [RN]

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

NSC22590 [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: 396.9±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 130.9±11.0 °C
Index of Refraction: 1.526
Molar Refractivity: 99.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.64
ACD/LogD (pH 5.5): 6.44
ACD/BCF (pH 5.5): 45916.75
ACD/KOC (pH 5.5): 75617.38
ACD/LogD (pH 7.4): 6.44
ACD/BCF (pH 7.4): 45916.75
ACD/KOC (pH 7.4): 75617.38
Polar Surface Area: 26 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 323.4±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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.96E-007  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  0.01887
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0050483 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.027E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  -2.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7661
   Biowin2 (Non-Linear Model)     :   0.9583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3574  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3151
   Biowin6 (MITI Non-Linear Model):   0.1399
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2988
 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):  0.00153 Pa (1.15E-005 mm Hg)
  Log Koa (Koawin est  ): 9.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00196 
       Octanol/air (Koa) model:  0.000752 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.066 
       Mackay model           :  0.135 
       Octanol/air (Koa) model:  0.0567 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3931 E-12 cm3/molecule-sec
      Half-Life =     0.652 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.830 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.168E+005
      Log Koc:  5.336 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.397E-001  L/mol-sec
  Kb Half-Life at pH 8:      18.242  days   
  Kb Half-Life at pH 7:     182.424  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.412 (BCF = 2.58e+004)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      32.06  hours   (1.336 days)
    Half-Life from Model Lake :      500.8  hours   (20.86 days)

 Removal In Wastewater Treatment:
    Total removal:              93.60  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.82  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.203           15.7         1000       
   Water     2.43            900          1000       
   Soil      30.7            1.8e+003     1000       
   Sediment  66.6            8.1e+003     0          
     Persistence Time: 2.92e+003 hr

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