ChemSpider 2D Image | Homosalate | C16H22O3

Homosalate

  • Molecular FormulaC16H22O3
  • Average mass262.344 Da
  • Monoisotopic mass262.156891 Da
  • ChemSpider ID8059

More details:

Featured data source
The Merck Index Online

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

Homosalate [INN] [USAN] [Wiki]
118-56-9 [RN]
204-260-8 [EINECS]
2731604 [Beilstein]
2-Hydroxybenzoic Acid 3,3,5-Trimethylcyclohexyl Ester
3,3,5-trimethylcyclohexyl 2-hydroxybenzoate
3,3,5-Trimethylcyclohexyl salicylate [ACD/IUPAC Name]
3,3,5-Trimethylcyclohexylsalicylat [German] [ACD/IUPAC Name]
3,3,5-Trimethylcyclohexylsalicylate
Benzoic acid, 2-hydroxy-, 3,3,5-trimethylcyclohexyl ester [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3183 [DBID]
MFCD00019377 [DBID] [MDL number]
Caswell No. 482B [DBID]
CCRIS 4885 [DBID]
EPA Pesticide Chemical Code 076603 [DBID]
NCGC00091888-01 [DBID]
NSC 164918 [DBID]
NSC164918 [DBID]
Prestwick1_001090 [DBID]
SPBio_003030 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 341.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 132.3±13.2 °C
Index of Refraction: 1.539
Molar Refractivity: 74.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6335.65
ACD/KOC (pH 5.5): 18306.33
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 5287.25
ACD/KOC (pH 7.4): 15277.07
Polar Surface Area: 47 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 43.0±5.0 dyne/cm
Molar Volume: 237.3±5.0 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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-006  (Modified Grain method)
    BP  (exp database):  163 @ 4 mm Hg deg C
    Subcooled liquid VP: 2.49E-005 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):  0.4195
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9411 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 :   1.93E-005  atm-m3/mole
   Group Method:   9.30E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.296E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -3.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7287
   Biowin2 (Non-Linear Model)     :   0.9275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6039  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5844  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5254
   Biowin6 (MITI Non-Linear Model):   0.3263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1471
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00332 Pa (2.49E-005 mm Hg)
  Log Koa (Koawin est  ): 9.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000904 
       Octanol/air (Koa) model:  0.00045 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0316 
       Mackay model           :  0.0674 
       Octanol/air (Koa) model:  0.0347 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.8929 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.992 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0495 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.076E+004
      Log Koc:  4.032 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.417E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.332  years  
  Kb Half-Life at pH 7:      23.323  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.045 (BCF = 1.108e+004)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      50.79  hours   (2.116 days)
    Half-Life from Model Lake :      689.9  hours   (28.74 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.94  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.104           5.99         1000       
   Water     3.46            900          1000       
   Soil      34              1.8e+003     1000       
   Sediment  62.4            8.1e+003     0          
     Persistence Time: 2.57e+003 hr

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