ChemSpider 2D Image | 2-(3,5-Dimethoxyphenyl)-2-propanyl phenyl carbonate | C18H20O5

2-(3,5-Dimethoxyphenyl)-2-propanyl phenyl carbonate

  • Molecular FormulaC18H20O5
  • Average mass316.348 Da
  • Monoisotopic mass316.131073 Da
  • ChemSpider ID9567818

More details:






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

1-(3,5-Dimethoxyphenyl)-1-methylethyl phenyl carbonate
1OR CO1 EX1&1&OVOR [WLN]
2-(3,5-Dimethoxyphenyl)-2-propanyl phenyl carbonate [ACD/IUPAC Name]
2-(3,5-Dimethoxyphenyl)-2-propanyl-phenylcarbonat [German] [ACD/IUPAC Name]
2-(3,5-Dimethoxyphenyl)propan-2-yl phenyl carbonate
39507-97-6 [RN]
Carbonate de 2-(3,5-diméthoxyphényl)-2-propanyle et de phényle [French] [ACD/IUPAC Name]
Carbonic acid, 1-(3,5-dimethoxyphenyl)-1-methylethyl phenyl ester [ACD/Index Name]
(α,α-Dimethyl-3,5-dimethoxybenzyl)phenylcarbonate
[39507-97-6]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 439.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 192.8±28.8 °C
Index of Refraction: 1.536
Molar Refractivity: 86.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 704.04
ACD/KOC (pH 5.5): 3801.13
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 704.04
ACD/KOC (pH 7.4): 3801.13
Polar Surface Area: 54 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 276.0±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-006  (Modified Grain method)
    Subcooled liquid VP: 8.33E-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):  2.594
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63705 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.733E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -5.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8049
   Biowin2 (Non-Linear Model)     :   0.9564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1937  (months      )
   Biowin4 (Primary Survey Model) :   3.3970  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2964
   Biowin6 (MITI Non-Linear Model):   0.0742
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0057
 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):  0.00111 Pa (8.33E-006 mm Hg)
  Log Koa (Koawin est  ): 9.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0027 
       Octanol/air (Koa) model:  0.000817 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0889 
       Mackay model           :  0.178 
       Octanol/air (Koa) model:  0.0613 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.9938 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9010
      Log Koc:  3.955 

 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 = 2.527 (BCF = 336.6)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9137  hours   (380.7 days)
    Half-Life from Model Lake : 9.982E+004  hours   (4159 days)

 Removal In Wastewater Treatment:
    Total removal:              39.42  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.0329          1.27         1000       
   Water     12.7            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  6.03            1.3e+004     0          
     Persistence Time: 1.75e+003 hr




                    

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