ChemSpider 2D Image | t-Butyl phenyl carbonate | C11H14O3

t-Butyl phenyl carbonate

  • Molecular FormulaC11H14O3
  • Average mass194.227 Da
  • Monoisotopic mass194.094299 Da
  • ChemSpider ID73180

More details:

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

229-601-8 [EINECS]
2-Methyl-2-propanyl phenyl carbonate [ACD/IUPAC Name]
2-Methyl-2-propanyl-phenylcarbonat [German] [ACD/IUPAC Name]
6627-89-0 [RN]
Carbonate de 2-méthyl-2-propanyle et de phényle [French] [ACD/IUPAC Name]
Carbonic acid, 1,1-dimethylethyl phenyl ester [ACD/Index Name]
MFCD00008804 [MDL number]
t-Butyl phenyl carbonate
tert-Butyl phenyl carbonate
(2-tert-butylphenyl) carbonate
More...

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

124303_ALDRICH [DBID]
20528_FLUKA [DBID]
CCRIS 4693 [DBID]
NSC60248 [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: 259.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.8±3.0 kJ/mol
Flash Point: 101.1±0.0 °C
Index of Refraction: 1.493
Molar Refractivity: 53.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.63
ACD/KOC (pH 5.5): 544.54
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.63
ACD/KOC (pH 7.4): 544.54
Polar Surface Area: 36 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 183.0±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0115  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  185.5
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.584E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -1.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5992
   Biowin2 (Non-Linear Model)     :   0.5809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5798  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4190  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2442
   Biowin6 (MITI Non-Linear Model):   0.1167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0042
 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):  1.56 Pa (0.0117 mm Hg)
  Log Koa (Koawin est  ): 4.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-006 
       Octanol/air (Koa) model:  7.21E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.95E-005 
       Mackay model           :  0.000154 
       Octanol/air (Koa) model:  5.77E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5128 E-12 cm3/molecule-sec
      Half-Life =     4.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.080 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  732.6
      Log Koc:  2.865 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.466 (BCF = 29.22)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.000537 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.942  hours
    Half-Life from Model Lake :      148.9  hours   (6.206 days)

 Removal In Wastewater Treatment:
    Total removal:              22.39  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.76  percent
    Total to Air:               18.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.64            102          1000       
   Water     17.5            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.264           8.1e+003     0          
     Persistence Time: 583 hr

Click to predict properties on the Chemicalize site


Advertisement