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Search term: 529294 (Found by CSID)
ChemSpider 2D Image | Methyl 4-(3-hydroxy-3-methyl-1-butynyl)benzoate | C13H14O3

Methyl 4-(3-hydroxy-3-methyl-1-butynyl)benzoate

  • Molecular FormulaC13H14O3
  • Average mass218.249 Da
  • Monoisotopic mass218.094299 Da
  • ChemSpider ID529294

More details:

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

33577-98-9 [RN]
4-(3-Hydroxy-3-méthyl-1-butyn-1-yl)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(3-hydroxy-3-methyl-1-butyn-1-yl)-, methyl ester [ACD/Index Name]
Benzoic acid, 4-(3-hydroxy-3-methyl-1-butynyl)-, methyl ester
Methyl 4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoate [ACD/IUPAC Name]
Methyl 4-(3-hydroxy-3-methyl-1-butynyl)benzoate
Methyl 4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoate
Methyl 4-(3-hydroxy-3-methylbut-1-ynyl)benzoate
Methyl-4-(3-hydroxy-3-methyl-1-butin-1-yl)benzoat [German] [ACD/IUPAC Name]
[33577-98-9] [RN]
More...

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

CBDivE_015193 [DBID]
Maybridge3_003926 [DBID]
ZINC00169944 [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: 338.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.4±3.0 kJ/mol
Flash Point: 140.3±16.5 °C
Index of Refraction: 1.553
Molar Refractivity: 60.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.82
ACD/KOC (pH 5.5): 611.45
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.82
ACD/KOC (pH 7.4): 611.45
Polar Surface Area: 47 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 48.1±5.0 dyne/cm
Molar Volume: 189.2±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-006  (Modified Grain method)
    Subcooled liquid VP: 2.94E-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):  2026
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5507.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.109E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -7.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6339
   Biowin2 (Non-Linear Model)     :   0.9060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6449  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6084  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5083
   Biowin6 (MITI Non-Linear Model):   0.4035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0533
 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):  0.00392 Pa (2.94E-005 mm Hg)
  Log Koa (Koawin est  ): 9.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000765 
       Octanol/air (Koa) model:  0.00205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0269 
       Mackay model           :  0.0577 
       Octanol/air (Koa) model:  0.141 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.6993 E-12 cm3/molecule-sec
      Half-Life =     0.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.472 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.09
      Log Koc:  1.741 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.142E-002  L/mol-sec
  Kb Half-Life at pH 8:     112.327  days   
  Kb Half-Life at pH 7:       3.075  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.877 (BCF = 7.541)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.629E+006  hours   (1.095E+005 days)
    Half-Life from Model Lake : 2.868E+007  hours   (1.195E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.00317         8.84         1000       
   Water     22.2            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  0.091           8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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