ChemSpider 2D Image | ID6650000 | C18H18O5

ID6650000

  • Molecular FormulaC18H18O5
  • Average mass314.332 Da
  • Monoisotopic mass314.115417 Da
  • ChemSpider ID8129

More details:






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

120-55-8 [RN]
204-407-6 [EINECS]
Di(ethylene glycol) dibenzoate
Dibenzoate d'oxydi-2,1-éthanediyle [French] [ACD/IUPAC Name]
DIETHYLENE GLYCOL DIBENZOATE
ditheylene glycol dibenzoate (DEGDB)
Ethanol, 2,2'-oxybis-, dibenzoate [ACD/Index Name]
ID6650000
MFCD00020679
Oxydi-2,1-ethandiyl-dibenzoat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

YAI66YDY1C [DBID]
369365_ALDRICH [DBID]
AI3-01198 [DBID]
AI3-02293 [DBID]
BRN 2509507 [DBID]
C10812 [DBID]
CCRIS 5928 [DBID]
CHEBI:8240 [DBID]
FEMA No. 2911 [DBID]
HSDB 5587 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 408.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 173.0±21.0 °C
Index of Refraction: 1.553
Molar Refractivity: 85.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 461.13
ACD/KOC (pH 5.5): 2807.83
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 461.13
ACD/KOC (pH 7.4): 2807.83
Polar Surface Area: 62 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 265.5±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0796  (Modified Grain method)
    MP  (exp database):  33.5 deg C
    BP  (exp database):  225 deg C
    Subcooled liquid VP: 0.0949 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):  25.61
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-010  atm-m3/mole
   Group Method:   3.01E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.286E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -7.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8551
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8203  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8522  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7458
   Biowin6 (MITI Non-Linear Model):   0.7605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5086
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  12.7 Pa (0.0949 mm Hg)
  Log Koa (Koawin est  ): 10.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E-007 
       Octanol/air (Koa) model:  0.0195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.56E-006 
       Mackay model           :  1.9E-005 
       Octanol/air (Koa) model:  0.609 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9525 E-12 cm3/molecule-sec
      Half-Life =     0.564 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.772 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.38E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  542.3
      Log Koc:  2.734 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.645E-001  L/mol-sec
  Kb Half-Life at pH 8:      48.770  days   
  Kb Half-Life at pH 7:       1.335  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.641 (BCF = 43.78)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.449E+008  hours   (1.437E+007 days)
    Half-Life from Model Lake : 3.762E+009  hours   (1.568E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       5.3e-005        13.5         1000       
   Water     16.8            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.302           3.24e+003    0          
     Persistence Time: 775 hr




                    

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