ChemSpider 2D Image | MFCD01684404 | C16H16O3

MFCD01684404

  • Molecular FormulaC16H16O3
  • Average mass256.296 Da
  • Monoisotopic mass256.109955 Da
  • ChemSpider ID81808

More details:

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

246-458-7 [EINECS]
24781-13-3 [RN]
3-phenylpropyl 2-hydroxybenzoate
3-Phenylpropyl salicylate [ACD/IUPAC Name]
3-Phenylpropylsalicylat [German] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-, 3-phenylpropyl ester [ACD/Index Name]
MFCD01684404
PHENYLPROPYL SALICYLATE
Salicylate de 3-phénylpropyle [French] [ACD/IUPAC Name]
25401-86-9 [RN]
More...

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

3BE83JUF0V [DBID]
BRN 2120148 [DBID]
S 22 [DBID]
UNII:3BE83JUF0V [DBID]
UNII-3BE83JUF0V [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 389.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 160.9±15.9 °C
Index of Refraction: 1.586
Molar Refractivity: 73.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1853.04
ACD/KOC (pH 5.5): 7593.78
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1564.33
ACD/KOC (pH 7.4): 6410.66
Polar Surface Area: 47 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 219.5±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-007  (Modified Grain method)
    Subcooled liquid VP: 6.59E-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):  2.501
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2175 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 :   6.47E-007  atm-m3/mole
   Group Method:   8.88E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.659E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -4.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0983
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7765  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6830  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4747
   Biowin6 (MITI Non-Linear Model):   0.4692
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3782
 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):  0.000879 Pa (6.59E-006 mm Hg)
  Log Koa (Koawin est  ): 9.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00341 
       Octanol/air (Koa) model:  0.00181 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.11 
       Mackay model           :  0.215 
       Octanol/air (Koa) model:  0.127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1586 E-12 cm3/molecule-sec
      Half-Life =     0.531 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.367 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.162 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.754E+004
      Log Koc:  4.244 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.376 (BCF = 2377)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.47E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1450  hours   (60.43 days)
    Half-Life from Model Lake : 1.596E+004  hours   (664.8 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       0.671           12.7         1000       
   Water     14.4            360          1000       
   Soil      54.8            720          1000       
   Sediment  30.1            3.24e+003    0          
     Persistence Time: 689 hr

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