ChemSpider 2D Image | TRANS-2-HEXENYL SALICYLATE | C13H16O3

TRANS-2-HEXENYL SALICYLATE

  • Molecular FormulaC13H16O3
  • Average mass220.264 Da
  • Monoisotopic mass220.109940 Da
  • ChemSpider ID4942029
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Hexen-1-yl salicylate [ACD/IUPAC Name]
(2E)-2-Hexen-1-ylsalicylat [German] [ACD/IUPAC Name]
(2E)-Hex-2-en-1-yl salicylate
268-704-2 [EINECS]
Benzoic acid, 2-hydroxy-, (2E)-2-hexen-1-yl ester [ACD/Index Name]
Benzoic acid, 2-hydroxy-, (2E)-2-hexenyl ester
Benzoic acid, 2-hydroxy-, 2-hexenyl ester, (E)-
Salicylate de (2E)-2-hexén-1-yle [French] [ACD/IUPAC Name]
TRANS-2-HEXENYL SALICYLATE
(E)-2-hexenyl salicylate
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 322.0±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.6±3.0 kJ/mol
Flash Point: 130.2±13.7 °C
Index of Refraction: 1.538
Molar Refractivity: 63.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1147.90
ACD/KOC (pH 5.5): 5389.28
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 940.39
ACD/KOC (pH 7.4): 4415.06
Polar Surface Area: 47 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 201.9±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000104 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):  9.518
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.111 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 :   1.65E-005  atm-m3/mole
   Group Method:   7.22E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.938E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -3.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0411
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2073  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0677  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6587
   Biowin6 (MITI Non-Linear Model):   0.7205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2406
 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):  0.0139 Pa (0.000104 mm Hg)
  Log Koa (Koawin est  ): 8.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000216 
       Octanol/air (Koa) model:  2.52E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00775 
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  0.00201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.2729 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  78.8729 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.801 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.627 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2736
      Log Koc:  3.437 

 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 = 3.030 (BCF = 1071)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      54.18  hours   (2.257 days)
    Half-Life from Model Lake :      715.5  hours   (29.81 days)

 Removal In Wastewater Treatment:
    Total removal:              72.10  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.25  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.124           1.33         1000       
   Water     19.2            360          1000       
   Soil      65.1            720          1000       
   Sediment  15.5            3.24e+003    0          
     Persistence Time: 532 hr




                    

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