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ChemSpider 2D Image | MFCD01661602 | C20H32O3

MFCD01661602

  • Molecular FormulaC20H32O3
  • Average mass320.466 Da
  • Monoisotopic mass320.235138 Da
  • ChemSpider ID141696

More details:






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

20261-38-5 [RN]
2-Hydroxy-6-tridecylbenzoesäure [German] [ACD/IUPAC Name]
2-Hydroxy-6-tridecylbenzoic acid [ACD/IUPAC Name]
6-tridecylsalicylic acid
Acide 2-hydroxy-6-tridécylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-6-tridecyl- [ACD/Index Name]
Ginkgolic Acid C13:0
Ginkgoneolic acid
MFCD01661602
[20261-38-5]
More...

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

BRN 2660108 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 449.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 239.8±21.9 °C
Index of Refraction: 1.519
Molar Refractivity: 95.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 8.90
ACD/LogD (pH 5.5): 5.84
ACD/BCF (pH 5.5): 3218.18
ACD/KOC (pH 5.5): 1671.06
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 1903.40
ACD/KOC (pH 7.4): 988.35
Polar Surface Area: 58 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 314.8±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) =  7.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-009  (Modified Grain method)
    Subcooled liquid VP: 6.12E-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):  0.006004
       log Kow used: 7.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00090435 mg/L

 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 :   4.70E-007  atm-m3/mole
   Group Method:   4.15E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.726E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.93  (KowWin est)
  Log Kaw used:  -4.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0507
   Biowin2 (Non-Linear Model)     :   0.9854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8587  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7129
   Biowin6 (MITI Non-Linear Model):   0.7662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6629
 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):  8.16E-006 Pa (6.12E-008 mm Hg)
  Log Koa (Koawin est  ): 12.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.368 
       Octanol/air (Koa) model:  1.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.93 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.9188 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.431E+004
      Log Koc:  4.808 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2232  hours   (93 days)
    Half-Life from Model Lake :  2.45E+004  hours   (1021 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.152           5.36         1000       
   Water     3.66            360          1000       
   Soil      30.7            720          1000       
   Sediment  65.5            3.24e+003    0          
     Persistence Time: 1.3e+003 hr




                    

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