ChemSpider 2D Image | 3,5-DIISOPROPYLSALICYLIC ACID | C13H18O3

3,5-DIISOPROPYLSALICYLIC ACID

  • Molecular FormulaC13H18O3
  • Average mass222.280 Da
  • Monoisotopic mass222.125595 Da
  • ChemSpider ID28345

More details:

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

218-677-8 [EINECS]
2215-21-6 [RN]
2-Hydroxy-3,5-diisopropylbenzoesäure [German] [ACD/IUPAC Name]
2-Hydroxy-3,5-diisopropylbenzoic acid [ACD/IUPAC Name]
3,5-Diisopropyl-2-hydroxybenzoic acid
3,5-DIISOPROPYLSALICYLIC ACID
Acide 2-hydroxy-3,5-diisopropylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-3,5-bis(1-methylethyl)- [ACD/Index Name]
MFCD00008884 [MDL number]
(S)-2-(((1,3,2-dioxaborolan-2-yl)oxy)diphenylmethyl)pyrrolidine
More...

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

135690_ALDRICH [DBID]
CCRIS 3303 [DBID]
CCRIS 4693 [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: 324.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 164.3±24.4 °C
Index of Refraction: 1.545
Molar Refractivity: 63.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 1.30
ACD/KOC (pH 5.5): 6.42
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.39
Polar Surface Area: 58 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 200.5±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-006  (Modified Grain method)
    Subcooled liquid VP: 2.02E-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):  5.022
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.393 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-008  atm-m3/mole
   Group Method:   2.94E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.089E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -5.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0437
   Biowin2 (Non-Linear Model)     :   0.9871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7025  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4374  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4906
   Biowin6 (MITI Non-Linear Model):   0.4712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5105
 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):  0.00269 Pa (2.02E-005 mm Hg)
  Log Koa (Koawin est  ): 10.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00111 
       Octanol/air (Koa) model:  0.0161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0387 
       Mackay model           :  0.0818 
       Octanol/air (Koa) model:  0.564 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2703 E-12 cm3/molecule-sec
      Half-Life =     1.471 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.654 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0602 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  596.6
      Log Koc:  2.776 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.626E+004  hours   (677.4 days)
    Half-Life from Model Lake : 1.775E+005  hours   (7395 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.211           35.3         1000       
   Water     8.18            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  26.4            8.1e+003     0          
     Persistence Time: 2.06e+003 hr

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