ChemSpider 2D Image | Dipropylene glycol dibenzoate | C20H22O5

Dipropylene glycol dibenzoate

  • Molecular FormulaC20H22O5
  • Average mass342.386 Da
  • Monoisotopic mass342.146729 Da
  • ChemSpider ID91768

More details:

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

1,1'-OXYBIS-2-PROPANOL DIBENZOATE
202-296-9 [EINECS]
2-Propanol, 1,1'-oxybis-, dibenzoate [ACD/Index Name]
94-03-1 [RN]
Dibenzoate d'oxydi-1,2-propanediyle [French] [ACD/IUPAC Name]
Dipropylene glycol dibenzoate
Oxydi-1,2-propandiyl-dibenzoat [German] [ACD/IUPAC Name]
Oxydi-1,2-propanediyl dibenzoate [ACD/IUPAC Name]
[27138-31-4] [RN]
1,1'-dimethyl-2,2'-oxydiethyl dibenzoate
More...

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

9QQI0RSO3H [DBID]
UNII:9QQI0RSO3H [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: 415.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 179.2±21.8 °C
Index of Refraction: 1.542
Molar Refractivity: 94.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1389.73
ACD/KOC (pH 5.5): 6184.54
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1389.73
ACD/KOC (pH 7.4): 6184.54
Polar Surface Area: 62 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 299.3±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-006  (Modified Grain method)
    Subcooled liquid VP: 9.77E-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):  3.373
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.674 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.95E-010  atm-m3/mole
   Group Method:   1.65E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.972E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -7.614  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8417
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7583  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8117  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4629
   Biowin6 (MITI Non-Linear Model):   0.3376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0343
 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):  0.0013 Pa (9.77E-006 mm Hg)
  Log Koa (Koawin est  ): 11.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0023 
       Octanol/air (Koa) model:  0.0766 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0768 
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  0.86 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.5409 E-12 cm3/molecule-sec
      Half-Life =     0.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.025 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1422
      Log Koc:  3.153 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.676E-002  L/mol-sec
  Kb Half-Life at pH 8:     141.336  days   
  Kb Half-Life at pH 7:       3.870  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.284 (BCF = 192.5)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.566E+007  hours   (2.736E+006 days)
    Half-Life from Model Lake : 7.163E+008  hours   (2.984E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.000309        10.1         1000       
   Water     15.8            360          1000       
   Soil      82.7            720          1000       
   Sediment  1.55            3.24e+003    0          
     Persistence Time: 793 hr

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