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ChemSpider 2D Image | 1,3-Propanediyl bis(2-hydroxybenzoate) | C17H16O6

1,3-Propanediyl bis(2-hydroxybenzoate)

  • Molecular FormulaC17H16O6
  • Average mass316.305 Da
  • Monoisotopic mass316.094696 Da
  • ChemSpider ID5821979

More details:

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

1,3-Propandiyl-bis(2-hydroxybenzoat) [German] [ACD/IUPAC Name]
1,3-Propanediyl bis(2-hydroxybenzoate) [ACD/IUPAC Name]
282-742-7 [EINECS]
84370-82-1 [RN]
Benzoic acid, 2-hydroxy-, 1,3-propanediyl ester [ACD/Index Name]
Bis(2-hydroxybenzoate) de 1,3-propanediyle [French] [ACD/IUPAC Name]
1,3-propanediyl disalicylate
2-hydroxybenzoic acid 3-salicyloyloxypropyl ester
3-(2-HYDROXYBENZOYLOXY)PROPYL 2-HYDROXYBENZOATE

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

ZINC05109134 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 466.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 168.7±18.1 °C
Index of Refraction: 1.604
Molar Refractivity: 82.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1906.65
ACD/KOC (pH 5.5): 7743.97
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1309.58
ACD/KOC (pH 7.4): 5318.92
Polar Surface Area: 93 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 239.5±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-009  (Modified Grain method)
    Subcooled liquid VP: 4.78E-008 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):  0.9967
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-010  atm-m3/mole
   Group Method:   3.01E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.308E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -7.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1769
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8933  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9287  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8010
   Biowin6 (MITI Non-Linear Model):   0.8195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6558
 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):  6.37E-006 Pa (4.78E-008 mm Hg)
  Log Koa (Koawin est  ): 13.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.471 
       Octanol/air (Koa) model:  2.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.9164 E-12 cm3/molecule-sec
      Half-Life =     0.397 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.769 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8008
      Log Koc:  3.904 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.408E-002  L/mol-sec
  Kb Half-Life at pH 8:     125.185  days   
  Kb Half-Life at pH 7:       3.427  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.425 (BCF = 2660)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.104E+006  hours   (8.765E+004 days)
    Half-Life from Model Lake : 2.295E+007  hours   (9.562E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.108           9.54         1000       
   Water     11              360          1000       
   Soil      62.3            720          1000       
   Sediment  26.6            3.24e+003    0          
     Persistence Time: 932 hr

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