ChemSpider 2D Image | Isopropyl salicylate | C10H12O3

Isopropyl salicylate

  • Molecular FormulaC10H12O3
  • Average mass180.201 Da
  • Monoisotopic mass180.078644 Da
  • ChemSpider ID11345

More details:

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

210-143-2 [EINECS]
607-85-2 [RN]
Benzoic acid, 2-hydroxy-, 1-methylethyl ester [ACD/Index Name]
Isopropyl salicylate [ACD/IUPAC Name]
Isopropylsalicylat [German] [ACD/IUPAC Name]
MFCD00035703 [MDL number]
Salicylate d'isopropyle [French] [ACD/IUPAC Name]
[607-85-2] [RN]
1-methylethyl 2-hydroxybenzoate
210-143-2MFCD00035703
More...

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

AI3-00511 [DBID]
AI3-00641 [DBID]
NSC 2218 [DBID]
NSC2218 [DBID]
ZINC00406011 [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: 241.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 96.5±12.6 °C
Index of Refraction: 1.530
Molar Refractivity: 49.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 186.13
ACD/KOC (pH 5.5): 1466.16
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 168.25
ACD/KOC (pH 7.4): 1325.30
Polar Surface Area: 47 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 159.1±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00955  (Modified Grain method)
    BP  (exp database):  238 deg C
    Subcooled liquid VP: 0.0217 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):  209.1
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  711.46 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 :   8.01E-006  atm-m3/mole
   Group Method:   7.05E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.083E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -3.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9517
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9975  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8564  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5670
   Biowin6 (MITI Non-Linear Model):   0.6632
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3819
 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):  2.89 Pa (0.0217 mm Hg)
  Log Koa (Koawin est  ): 6.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-006 
       Octanol/air (Koa) model:  2.43E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.75E-005 
       Mackay model           :  8.29E-005 
       Octanol/air (Koa) model:  0.000194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9594 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  365.5
      Log Koc:  2.563 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.004 (BCF = 101)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  8.01E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      99.49  hours   (4.146 days)
    Half-Life from Model Lake :       1198  hours   (49.91 days)

 Removal In Wastewater Treatment:
    Total removal:              13.63  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    13.05  percent
    Total to Air:                0.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.721           7.56         1000       
   Water     24.1            360          1000       
   Soil      74              720          1000       
   Sediment  1.09            3.24e+003    0          
     Persistence Time: 464 hr

Click to predict properties on the Chemicalize site


Advertisement