ChemSpider 2D Image | 1,3,5-Tris(2-methoxy-2-propanyl)benzene | C18H30O3

1,3,5-Tris(2-methoxy-2-propanyl)benzene

  • Molecular FormulaC18H30O3
  • Average mass294.429 Da
  • Monoisotopic mass294.219482 Da
  • ChemSpider ID10820560

More details:

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

1,3,5-Tris(1-methoxy-1-methylethyl)benzene
1,3,5-Tris(2-methoxy-2-propanyl)benzene [ACD/IUPAC Name]
1,3,5-Tris(2-méthoxy-2-propanyl)benzène [French] [ACD/IUPAC Name]
1,3,5-Tris(2-methoxy-2-propanyl)benzol [German] [ACD/IUPAC Name]
109888-72-4 [RN]
Benzene, 1,3,5-tris(1-methoxy-1-methylethyl)- [ACD/Index Name]
1,3,5-Tris(2-methoxy-2-propyl)benzene
1,3,5-Tris(2-methoxypropan-2-yl)benzene
Benzene,1,3,5-tris(1-methoxy-1-methylethyl)-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 289.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 111.2±21.4 °C
Index of Refraction: 1.474
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 538.35
ACD/KOC (pH 5.5): 3136.88
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 538.35
ACD/KOC (pH 7.4): 3136.88
Polar Surface Area: 28 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 308.6±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.18E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000486 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):  5.581
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  195.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.36E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.373E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -5.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9865
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8861  (months      )
   Biowin4 (Primary Survey Model) :   2.9334  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0718
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9408
 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):  0.0648 Pa (0.000486 mm Hg)
  Log Koa (Koawin est  ): 9.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.63E-005 
       Octanol/air (Koa) model:  0.000841 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00167 
       Mackay model           :  0.00369 
       Octanol/air (Koa) model:  0.0631 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.1955 E-12 cm3/molecule-sec
      Half-Life =     0.408 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.900 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00268 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.95
      Log Koc:  1.881 

 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 = 2.343 (BCF = 220.2)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  6.36E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.58E+004  hours   (658.3 days)
    Half-Life from Model Lake : 1.725E+005  hours   (7187 days)

 Removal In Wastewater Treatment:
    Total removal:              27.84  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       0.132           9.8          1000       
   Water     11.2            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  2.98            1.3e+004     0          
     Persistence Time: 2.08e+003 hr

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