ChemSpider 2D Image | Salicylate | C7H5O3

Salicylate

  • Molecular FormulaC7H5O3
  • Average mass137.113 Da
  • Monoisotopic mass137.024414 Da
  • ChemSpider ID4964
  • Charge - Charge


More details:






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

2-Hydroxybenzenecarboxylate
2-hydroxybenzoate
Benzoic acid, 2-hydroxy-, ion(1-) [ACD/Index Name]
Phenol-2-carboxylate
Salicylat [German] [ACD/IUPAC Name]
Salicylate [ACD/IUPAC Name]
Salicylate [French] [ACD/IUPAC Name]
25496-36-0 [RN]
2-hydroxy-benzoate
2-hydroxybenzoic acid ion(1-)
More...

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

c0043 [DBID]
CHEBI:30762 [DBID]
ZINC00001554 [DBID]

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

Density:
Boiling Point: 336.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 144.5±19.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 60 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.24
    Log Kow (Exper. database match) =  2.26
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-005  (Modified Grain method)
    MP  (exp database):  158 deg C
    BP  (exp database):  211 @ 20 mm Hg deg C
    VP  (exp database):  8.20E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0017 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3808
       log Kow used: 2.26 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2240 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3634.1 mg/L
    Wat Sol (Exper. database match) =  2240.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-008  atm-m3/mole
   Group Method:   5.60E-012  atm-m3/mole
   Exper Database: 7.34E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.522E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (exp database)
  Log Kaw used:  -6.523  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.783
      Log Koa (experimental database):  7.440

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9745
   Biowin2 (Non-Linear Model)     :   0.9876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0382  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6959  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7753
   Biowin6 (MITI Non-Linear Model):   0.8757
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8007
 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):  0.227 Pa (0.0017 mm Hg)
  Log Koa (Exp database): 7.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-005 
       Octanol/air (Koa) model:  6.76E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000478 
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  0.000541 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0001 E-12 cm3/molecule-sec
      Half-Life =     0.823 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.873 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000768 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.96
      Log Koc:  1.379 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.26 (expkow database)

 Volatilization from Water:
    Henry LC:  7.34E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 9.375E+004  hours   (3906 days)
    Half-Life from Model Lake : 1.023E+006  hours   (4.262E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       0.126           19.7         1000       
   Water     20.9            360          1000       
   Soil      78.8            720          1000       
   Sediment  0.102           3.24e+003    0          
     Persistence Time: 700 hr




                    

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