ChemSpider 2D Image | (2S)-2,3-Dihydroxypropyl salicylate | C10H12O5

(2S)-2,3-Dihydroxypropyl salicylate

  • Molecular FormulaC10H12O5
  • Average mass212.199 Da
  • Monoisotopic mass212.068466 Da
  • ChemSpider ID808853
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2,3-Dihydroxypropyl salicylate [ACD/IUPAC Name]
(2S)-2,3-Dihydroxypropylsalicylat [German] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-, (2S)-2,3-dihydroxypropyl ester [ACD/Index Name]
Salicylate de (2S)-2,3-dihydroxypropyle [French] [ACD/IUPAC Name]

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

ZINC00517693 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 434.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 175.3±20.8 °C
Index of Refraction: 1.592
Molar Refractivity: 52.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.54
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.67
ACD/KOC (pH 5.5): 88.19
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.02
ACD/KOC (pH 7.4): 72.50
Polar Surface Area: 87 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 64.9±3.0 dyne/cm
Molar Volume: 154.2±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-008  (Modified Grain method)
    Subcooled liquid VP: 6.28E-007 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):  2.057e+004
       log Kow used: 0.99 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+004 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9445e+005 mg/L
    Wat Sol (Exper. database match) =  10000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-011  atm-m3/mole
   Group Method:   9.30E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.411E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -9.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2540
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2468  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0691  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8921
   Biowin6 (MITI Non-Linear Model):   0.9297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8586
 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):  8.37E-005 Pa (6.28E-007 mm Hg)
  Log Koa (Koawin est  ): 10.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0358 
       Octanol/air (Koa) model:  0.00548 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.564 
       Mackay model           :  0.741 
       Octanol/air (Koa) model:  0.305 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3252 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.653 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.971E+007  hours   (3.321E+006 days)
    Half-Life from Model Lake : 8.695E+008  hours   (3.623E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000594        9.39         1000       
   Water     34.7            360          1000       
   Soil      65.3            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 609 hr




                    

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