ChemSpider 2D Image | 1,2-PROPANEDIOL DIBENZOATE | C17H16O4

1,2-PROPANEDIOL DIBENZOATE

  • Molecular FormulaC17H16O4
  • Average mass284.306 Da
  • Monoisotopic mass284.104858 Da
  • ChemSpider ID451633

More details:

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

1,2-Propandiyl-dibenzoat [German] [ACD/IUPAC Name]
1,2-PROPANEDIOL DIBENZOATE
1,2-Propanediol, 1,2-dibenzoate
1,2-Propanediol, dibenzoate [ACD/Index Name]
1,2-Propanediyl dibenzoate [ACD/IUPAC Name]
19224-26-1 [RN]
2-(Benzoyloxy)propyl benzoate
242-894-7 [EINECS]
Dibenzoate de 1,2-propanediyle [French] [ACD/IUPAC Name]
Propane-1,2-diyl dibenzoate
More...

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

EQY32Z1AN4 [DBID]
UNII:EQY32Z1AN4 [DBID]
369403_ALDRICH [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 385.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 206.7±22.4 °C
Index of Refraction: 1.560
Molar Refractivity: 78.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 913.73
ACD/KOC (pH 5.5): 4580.93
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 913.73
ACD/KOC (pH 7.4): 4580.93
Polar Surface Area: 53 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 243.0±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-005  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.825
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-008  atm-m3/mole
   Group Method:   3.30E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.381E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -5.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2167
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8953  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9052  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6351
   Biowin6 (MITI Non-Linear Model):   0.6815
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4424
 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):  0.0118 Pa (8.88E-005 mm Hg)
  Log Koa (Koawin est  ): 9.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000253 
       Octanol/air (Koa) model:  0.00112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00907 
       Mackay model           :  0.0199 
       Octanol/air (Koa) model:  0.0822 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2311 E-12 cm3/molecule-sec
      Half-Life =     1.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2573
      Log Koc:  3.410 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.896E-002  L/mol-sec
  Kb Half-Life at pH 8:     163.842  days   
  Kb Half-Life at pH 7:       4.486  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.174 (BCF = 149.3)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.992E+005  hours   (1.246E+004 days)
    Half-Life from Model Lake : 3.264E+006  hours   (1.36E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.0558          31.2         1000       
   Water     16.1            360          1000       
   Soil      82.7            720          1000       
   Sediment  1.15            3.24e+003    0          
     Persistence Time: 776 hr

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