ChemSpider 2D Image | MFCD00274324 | C22H26O4

MFCD00274324

  • Molecular FormulaC22H26O4
  • Average mass354.439 Da
  • Monoisotopic mass354.183105 Da
  • ChemSpider ID96353

More details:

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

1,3-Pentanediol, 2,2,4-trimethyl-, dibenzoate [ACD/Index Name]
2,2,4-Trimethyl-1,3-pentandiyl-dibenzoat [German] [ACD/IUPAC Name]
2,2,4-Trimethyl-1,3-pentanediol dibenzoate
2,2,4-Trimethyl-1,3-pentanediol, dibenzoate
2,2,4-Trimethyl-1,3-pentanediyl dibenzoate [ACD/IUPAC Name]
268-316-3 [EINECS]
68052-23-3 [RN]
Dibenzoate de 2,2,4-triméthyl-1,3-pentanediyle [French] [ACD/IUPAC Name]
MFCD00274324
TRIMETHYLPENTANEDIYL DIBENZOATE
More...

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

UNII:Y8PB83G67A [DBID]
Y8PB83G67A [DBID]
458058_ALDRICH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 463.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 226.4±22.4 °C
Index of Refraction: 1.536
Molar Refractivity: 101.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.62
ACD/LogD (pH 5.5): 5.81
ACD/BCF (pH 5.5): 15257.06
ACD/KOC (pH 5.5): 34364.95
ACD/LogD (pH 7.4): 5.81
ACD/BCF (pH 7.4): 15257.06
ACD/KOC (pH 7.4): 34364.95
Polar Surface Area: 53 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 326.0±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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-006  (Modified Grain method)
    Subcooled liquid VP: 1E-005 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):  0.04347
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20178 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-007  atm-m3/mole
   Group Method:   2.68E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.461E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -5.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9994
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5282  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6506  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4446
   Biowin6 (MITI Non-Linear Model):   0.2877
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2964
 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):  0.00133 Pa (1E-005 mm Hg)
  Log Koa (Koawin est  ): 11.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00225 
       Octanol/air (Koa) model:  0.0505 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0752 
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  0.801 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.9973 E-12 cm3/molecule-sec
      Half-Life =     0.892 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.698 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.554E+004
      Log Koc:  4.551 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.287E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.707  years  
  Kb Half-Life at pH 7:      17.070  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.923 (BCF = 8369)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.113E+004  hours   (1714 days)
    Half-Life from Model Lake : 4.489E+005  hours   (1.87E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.39  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       0.0821          21.4         1000       
   Water     3.48            900          1000       
   Soil      45.2            1.8e+003     1000       
   Sediment  51.2            8.1e+003     0          
     Persistence Time: 3.08e+003 hr

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