ChemSpider 2D Image | Tridecyl salicylate | C20H32O3

Tridecyl salicylate

  • Molecular FormulaC20H32O3
  • Average mass320.466 Da
  • Monoisotopic mass320.235138 Da
  • ChemSpider ID79561

More details:

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

19666-16-1 [RN]
243-214-1 [EINECS]
Benzoic acid, 2-hydroxy-, tridecyl ester [ACD/Index Name]
Salicylate de tridécyle [French] [ACD/IUPAC Name]
Tridecyl salicylate [ACD/IUPAC Name]
Tridecylsalicylat [German] [ACD/IUPAC Name]
20120-23-4 [RN]
2-hydroxybenzoic acid tridecyl ester
EINECS 243-214-1
tridecyl 2-hydroxybenzoate

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

AZQ08K38Z1 [DBID]
UNII:AZQ08K38Z1 [DBID]
UNII-AZQ08K38Z1 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 411.1±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 155.2±14.0 °C
Index of Refraction: 1.502
Molar Refractivity: 95.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 8.61
ACD/LogD (pH 5.5): 8.53
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1033899.19
ACD/LogD (pH 7.4): 8.45
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 879051.00
Polar Surface Area: 47 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 323.8±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) =  8.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-008  (Modified Grain method)
    Subcooled liquid VP: 9.57E-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):  0.001961
       log Kow used: 8.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0032192 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 :   1.36E-004  atm-m3/mole
   Group Method:   1.34E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.103E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.50  (KowWin est)
  Log Kaw used:  -2.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9934
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9859  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9231  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7930
   Biowin6 (MITI Non-Linear Model):   0.8656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6215
 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):  0.000128 Pa (9.57E-007 mm Hg)
  Log Koa (Koawin est  ): 10.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0235 
       Octanol/air (Koa) model:  0.014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.459 
       Mackay model           :  0.653 
       Octanol/air (Koa) model:  0.528 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1983 E-12 cm3/molecule-sec
      Half-Life =     0.379 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.556 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.986E+005
      Log Koc:  5.298 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.427E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.539  years  
  Kb Half-Life at pH 7:      15.388  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.259 (BCF = 18.17)
       log Kow used: 8.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.000136 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.534  hours
    Half-Life from Model Lake :      254.1  hours   (10.59 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.253           9.1          1000       
   Water     3.64            360          1000       
   Soil      30.2            720          1000       
   Sediment  65.9            3.24e+003    0          
     Persistence Time: 1.3e+003 hr

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