ChemSpider 2D Image | 2-Hydroxy-1,3-propanediyl bis(4-methoxybenzoate) | C19H20O7

2-Hydroxy-1,3-propanediyl bis(4-methoxybenzoate)

  • Molecular FormulaC19H20O7
  • Average mass360.358 Da
  • Monoisotopic mass360.120911 Da
  • ChemSpider ID1421691

More details:

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

2-Hydroxy-1,3-propandiyl-bis(4-methoxybenzoat) [German] [ACD/IUPAC Name]
2-Hydroxy-1,3-propanediyl bis(4-methoxybenzoate) [ACD/IUPAC Name]
Benzoic acid, 4-methoxy-, 2-hydroxy-1,3-propanediyl ester [ACD/Index Name]
Bis(4-méthoxybenzoate) de 2-hydroxy-1,3-propanediyle [French] [ACD/IUPAC Name]
[2-hydroxy-3-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate
106683-35-6 [RN]
2-hydroxy-3-[(4-methoxybenzoyl)oxy]propyl 4-methoxybenzoate
2-hydroxypropane-1,3-diyl bis(4-methoxybenzoate)
AC1LYG8B
AGN-PC-0K9ERG
More...

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

AE-562/12222937 [DBID]
ZINC02187280 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 570.8±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.1±3.0 kJ/mol
    Flash Point: 203.8±21.7 °C
    Index of Refraction: 1.561
    Molar Refractivity: 93.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 140.22
    ACD/KOC (pH 5.5): 1197.55
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 140.22
    ACD/KOC (pH 7.4): 1197.54
    Polar Surface Area: 91 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 288.5±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-010  (Modified Grain method)
    Subcooled liquid VP: 9.04E-009 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):  146
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  311.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-015  atm-m3/mole
   Group Method:   2.50E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.585E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -12.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3469
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7270  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0694  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9938
   Biowin6 (MITI Non-Linear Model):   0.9186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6321
 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):  1.21E-006 Pa (9.04E-009 mm Hg)
  Log Koa (Koawin est  ): 15.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49 
       Octanol/air (Koa) model:  438 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6511 E-12 cm3/molecule-sec
      Half-Life =     0.361 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.329 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.72
      Log Koc:  1.862 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.926E-002  L/mol-sec
  Kb Half-Life at pH 8:     101.217  days   
  Kb Half-Life at pH 7:       2.771  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.521 (BCF = 3.317)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.446E+010  hours   (1.852E+009 days)
    Half-Life from Model Lake :  4.85E+011  hours   (2.021E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       2.29e-005       8.66         1000       
   Water     16.8            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement