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Search term: MF = 'C_{9}H_{12}O_{3}'

ChemSpider 2D Image | 5-tert-butylfuran-2-carboxylic acid | C9H12O3

5-tert-butylfuran-2-carboxylic acid

  • Molecular FormulaC9H12O3
  • Average mass168.190 Da
  • Monoisotopic mass168.078644 Da
  • ChemSpider ID3714309

More details:






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

2-Furancarboxylic acid, 5-(1,1-dimethylethyl)- [ACD/Index Name]
5-(2-Methyl-2-propanyl)-2-furoesäure [German] [ACD/IUPAC Name]
5-(2-Methyl-2-propanyl)-2-furoic acid [ACD/IUPAC Name]
5-tert-butylfuran-2-carboxylic acid
Acide 5-(2-méthyl-2-propanyl)-2-furoïque [French] [ACD/IUPAC Name]
MFCD00094279 [MDL number]
[56311-39-8]
2-furancarboxylic acid, 5-(1,1-dimethylethyl)
2-tertbutyl 5-furanoic acid
5-(tert-butyl)furan-2-carboxylic acid
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 277.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 121.7±24.0 °C
Index of Refraction: 1.491
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.72
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 151.4±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00334  (Modified Grain method)
    Subcooled liquid VP: 0.00901 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):  206.9
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  403.46 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.573E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -4.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6604
   Biowin2 (Non-Linear Model)     :   0.7891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7032  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4594  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6740
   Biowin6 (MITI Non-Linear Model):   0.6927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3379
 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):  1.2 Pa (0.00901 mm Hg)
  Log Koa (Koawin est  ): 7.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E-006 
       Octanol/air (Koa) model:  1.75E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.02E-005 
       Mackay model           :  0.0002 
       Octanol/air (Koa) model:  0.0014 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.0599 E-12 cm3/molecule-sec
      Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.768 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.07
      Log Koc:  1.749 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2723  hours   (113.5 days)
    Half-Life from Model Lake : 2.981E+004  hours   (1242 days)

 Removal In Wastewater Treatment:
    Total removal:               5.01  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.284           7.54         1000       
   Water     19.2            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.359           8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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