ChemSpider 2D Image | prenyl salicylate | C12H14O3

prenyl salicylate

  • Molecular FormulaC12H14O3
  • Average mass206.238 Da
  • Monoisotopic mass206.094299 Da
  • ChemSpider ID45536

More details:

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

271-434-8 [EINECS]
3-Methyl-2-buten-1-yl salicylate [ACD/IUPAC Name]
3-Methyl-2-buten-1-ylsalicylat [German] [ACD/IUPAC Name]
3-Methylbut-2-en-1-yl salicylate
68555-58-8 [RN]
Benzoic acid, 2-hydroxy-, 3-methyl-2-buten-1-yl ester [ACD/Index Name]
prenyl salicylate
Salicylate de 3-méthyl-2-butén-1-yle [French] [ACD/IUPAC Name]
2-Buten-1-ol, 3-methyl-, salicylate
3-methyl-2-butenyl salicylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 305.4±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 124.5±13.7 °C
Index of Refraction: 1.543
Molar Refractivity: 58.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 613.85
ACD/KOC (pH 5.5): 3443.40
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 512.31
ACD/KOC (pH 7.4): 2873.77
Polar Surface Area: 47 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 185.2±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.4E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000275 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):  26.51
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  148.96 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 :   1.47E-005  atm-m3/mole
   Group Method:   4.45E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.575E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -3.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9393
   Biowin2 (Non-Linear Model)     :   0.9937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9400  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8188  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5958
   Biowin6 (MITI Non-Linear Model):   0.6186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5003
 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):  0.0367 Pa (0.000275 mm Hg)
  Log Koa (Koawin est  ): 7.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-005 
       Octanol/air (Koa) model:  1.05E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00295 
       Mackay model           :  0.0065 
       Octanol/air (Koa) model:  0.000839 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.5800 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.289 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1243
      Log Koc:  3.095 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.083E-001  L/mol-sec
  Kb Half-Life at pH 8:      74.060  days   
  Kb Half-Life at pH 7:       2.028  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.695 (BCF = 495.5)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      58.66  hours   (2.444 days)
    Half-Life from Model Lake :      760.4  hours   (31.68 days)

 Removal In Wastewater Treatment:
    Total removal:              51.48  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.62  percent
    Total to Air:                0.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0526          0.512        1000       
   Water     21.9            360          1000       
   Soil      71.2            720          1000       
   Sediment  6.86            3.24e+003    0          
     Persistence Time: 486 hr

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