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Search term: BCUPQOPHSHPXET-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | Isopropyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate | C13H14O4

Isopropyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate

  • Molecular FormulaC13H14O4
  • Average mass234.248 Da
  • Monoisotopic mass234.089203 Da
  • ChemSpider ID681322

More details:






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

3-Benzofurancarboxylic acid, 5-hydroxy-2-methyl-, 1-methylethyl ester [ACD/Index Name]
5-Hydroxy-2-méthyl-1-benzofurane-3-carboxylate d'isopropyle [French] [ACD/IUPAC Name]
5-Hydroxy-2-methyl-benzofuran-3-carboxylic acid isopropyl ester
Isopropyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Isopropyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
300556-61-0 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
isopropyl 5-hydroxy-2-methylbenzofuran-3-carboxylate
methylethyl 5-hydroxy-2-methylbenzo[b]furan-3-carboxylate
MFCD01550801
More...

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

BAS 01057794 [DBID]
EU-0077623 [DBID]
MLS000123449 [DBID]
SMR000124103 [DBID]
ZINC00271846 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 353.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 167.8±26.5 °C
Index of Refraction: 1.581
Molar Refractivity: 64.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 236.54
ACD/KOC (pH 5.5): 1740.95
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 228.06
ACD/KOC (pH 7.4): 1678.52
Polar Surface Area: 60 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 192.3±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-006  (Modified Grain method)
    Subcooled liquid VP: 3.68E-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):  151.2
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1394.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.215E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -7.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9807
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8032  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7099  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4395
   Biowin6 (MITI Non-Linear Model):   0.3328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1056
 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):  0.00491 Pa (3.68E-005 mm Hg)
  Log Koa (Koawin est  ): 10.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000611 
       Octanol/air (Koa) model:  0.0196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0216 
       Mackay model           :  0.0466 
       Octanol/air (Koa) model:  0.611 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.5970 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0341 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3638
      Log Koc:  3.561 

 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 = 1.879 (BCF = 75.73)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.31E+006  hours   (5.459E+004 days)
    Half-Life from Model Lake : 1.429E+007  hours   (5.955E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       0.0114          1.76         1000       
   Water     16.9            360          1000       
   Soil      82.6            720          1000       
   Sediment  0.553           3.24e+003    0          
     Persistence Time: 749 hr




                    

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