Found 29 results

Search term: MF = 'C_{32}H_{38}O_{3}'
ChemSpider 2D Image | Benzyl 1,1-dimesityl-3,3-dimethyl-1-buten-2-yl carbonate | C32H38O3

Benzyl 1,1-dimesityl-3,3-dimethyl-1-buten-2-yl carbonate

  • Molecular FormulaC32H38O3
  • Average mass470.642 Da
  • Monoisotopic mass470.282104 Da
  • ChemSpider ID8823417

More details:

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

Benzyl 1,1-dimesityl-3,3-dimethyl-1-buten-2-yl carbonate [ACD/IUPAC Name]
Benzyl-1,1-dimesityl-3,3-dimethyl-1-buten-2-ylcarbonat [German] [ACD/IUPAC Name]
Carbonate de benzyle et de 1,1-dimésityl-3,3-diméthyl-1-butén-2-yle [French] [ACD/IUPAC Name]
Carbonic acid, 1-[bis(2,4,6-trimethylphenyl)methylene]-2,2-dimethylpropyl phenylmethyl ester [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 568.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 154.2±24.2 °C
Index of Refraction: 1.562
Molar Refractivity: 145.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 11.56
ACD/LogD (pH 5.5): 9.34
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2861702.75
ACD/LogD (pH 7.4): 9.34
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2861702.75
Polar Surface Area: 36 Å2
Polarizability: 57.5±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 447.4±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) =  10.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-011  (Modified Grain method)
    Subcooled liquid VP: 1.45E-009 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):  2.714e-006
       log Kow used: 10.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7695e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.784E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.08  (KowWin est)
  Log Kaw used:  -3.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7957
   Biowin2 (Non-Linear Model)     :   0.4660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5199  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6090  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3522
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6155
 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):  1.93E-007 Pa (1.45E-009 mm Hg)
  Log Koa (Koawin est  ): 13.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.5 
       Octanol/air (Koa) model:  16.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.8877 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.702 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.356E+008
      Log Koc:  8.132 

 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 = 0.590 (BCF = 3.889)
       log Kow used: 10.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      289.6  hours   (12.07 days)
    Half-Life from Model Lake :       3341  hours   (139.2 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00266         0.614        1000       
   Water     0.746           4.32e+003    1000       
   Soil      39.6            8.64e+003    1000       
   Sediment  59.6            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

Click to predict properties on the Chemicalize site


Advertisement