ChemSpider 2D Image | Dodecyl salicylate | C19H30O3

Dodecyl salicylate

  • Molecular FormulaC19H30O3
  • Average mass306.440 Da
  • Monoisotopic mass306.219482 Da
  • ChemSpider ID2296854

More details:






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

Benzoic acid, 2-hydroxy-, dodecyl ester [ACD/Index Name]
Dodecyl 2-hydroxybenzoate
Dodecyl salicylate [ACD/IUPAC Name]
Dodecylsalicylat [German] [ACD/IUPAC Name]
QR BVO12 [WLN]
Salicylate de dodécyle [French] [ACD/IUPAC Name]
Salicylic acid, dodecyl ester
1160-35-6 [RN]
N-Dodecyl 2-hydroxybenzoate
n-dodecyl salicylate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 396.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 150.7±13.2 °C
Index of Refraction: 1.503
Molar Refractivity: 90.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 8.08
ACD/LogD (pH 5.5): 7.94
ACD/BCF (pH 5.5): 636042.81
ACD/KOC (pH 5.5): 495939.13
ACD/LogD (pH 7.4): 7.87
ACD/BCF (pH 7.4): 540806.31
ACD/KOC (pH 7.4): 421680.75
Polar Surface Area: 47 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 307.3±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) =  8.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-007  (Modified Grain method)
    Subcooled liquid VP: 1.94E-006 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):  0.006231
       log Kow used: 8.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0106 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 :   1.03E-004  atm-m3/mole
   Group Method:   9.52E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.218E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.01  (KowWin est)
  Log Kaw used:  -2.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0001
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0169  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9433  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7853
   Biowin6 (MITI Non-Linear Model):   0.8627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5955
 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):  0.000259 Pa (1.94E-006 mm Hg)
  Log Koa (Koawin est  ): 10.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0116 
       Octanol/air (Koa) model:  0.00597 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.295 
       Mackay model           :  0.481 
       Octanol/air (Koa) model:  0.323 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.7852 E-12 cm3/molecule-sec
      Half-Life =     0.399 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.388 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.077E+005
      Log Koc:  5.032 

 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 = 1.932 (BCF = 85.54)
       log Kow used: 8.01 (estimated)

 Volatilization from Water:
    Henry LC:  0.000103 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.74  hours
    Half-Life from Model Lake :      274.8  hours   (11.45 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.282           9.58         1000       
   Water     3.7             360          1000       
   Soil      29.7            720          1000       
   Sediment  66.4            3.24e+003    0          
     Persistence Time: 1.28e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement