ChemSpider 2D Image | 3,3-Dimethylbutyl hydroxy(diphenyl)acetate | C20H24O3

3,3-Dimethylbutyl hydroxy(diphenyl)acetate

  • Molecular FormulaC20H24O3
  • Average mass312.403 Da
  • Monoisotopic mass312.172546 Da
  • ChemSpider ID2339579

More details:

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

3,3-Dimethylbutyl hydroxy(diphenyl)acetate [ACD/IUPAC Name]
3,3-Dimethylbutyl α-hydroxy-α-phenylbenzeneacetate
3,3-Dimethylbutyl-hydroxy(diphenyl)acetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, α-hydroxy-α-phenyl-, 3,3-dimethylbutyl ester [ACD/Index Name]
Hydroxy(diphényl)acétate de 3,3-diméthylbutyle [French] [ACD/IUPAC Name]
16032-05-6 [RN]
3,3-DIMETHYLBUTYL A-HYDROXY-A-PHENYLBENZENEACETATE

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

BS 6181 [DBID]
BS-6181 [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: 386.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 126.7±12.2 °C
Index of Refraction: 1.547
Molar Refractivity: 90.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1844.29
ACD/KOC (pH 5.5): 7573.17
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1844.09
ACD/KOC (pH 7.4): 7572.35
Polar Surface Area: 47 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 286.3±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-008  (Modified Grain method)
    Subcooled liquid VP: 1.76E-007 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):  4.31
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.135E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -4.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6613
   Biowin2 (Non-Linear Model)     :   0.9429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2688  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3289  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4439
   Biowin6 (MITI Non-Linear Model):   0.2441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3652
 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):  2.35E-005 Pa (1.76E-007 mm Hg)
  Log Koa (Koawin est  ): 9.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.128 
       Octanol/air (Koa) model:  0.000296 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.822 
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  0.0232 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4845 E-12 cm3/molecule-sec
      Half-Life =     0.857 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.281 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3615
      Log Koc:  3.558 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.242E-004  L/mol-sec
  Kb Half-Life at pH 8:      97.947  years  
  Kb Half-Life at pH 7:     979.472  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.809 (BCF = 644.2)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1410  hours   (58.74 days)
    Half-Life from Model Lake : 1.553E+004  hours   (647 days)

 Removal In Wastewater Treatment:
    Total removal:              59.16  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.60  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       0.32            20.6         1000       
   Water     12.4            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  10.6            8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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