ChemSpider 2D Image | Methyl 5-isopropyl-2-oxo-2H-cyclohepta[b]furan-3-carboxylate | C14H14O4

Methyl 5-isopropyl-2-oxo-2H-cyclohepta[b]furan-3-carboxylate

  • Molecular FormulaC14H14O4
  • Average mass246.259 Da
  • Monoisotopic mass246.089203 Da
  • ChemSpider ID8236016

More details:






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

2H-Cyclohepta[b]furan-3-carboxylic acid, 5-(1-methylethyl)-2-oxo-, methyl ester [ACD/Index Name]
5-Isopropyl-2-oxo-2H-cyclohepta[b]furane-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-isopropyl-2-oxo-2H-cyclohepta[b]furan-3-carboxylate [ACD/IUPAC Name]
Methyl-5-isopropyl-2-oxo-2H-cyclohepta[b]furan-3-carboxylat [German] [ACD/IUPAC Name]
[99909-62-3]
5-ISOPROPYL-3-(METHOXYCARBONYL)-2H-CYCLOHEPTA(B)FURAN-2-ONE
5-Isopropyl-3-(methoxycarbonyl)-2H-cyclohepta[b]furan-2-one
99909-62-3 [RN]
METHYL 2-OXO-5-(PROPAN-2-YL)-2H-CYCLOHEPTA[B]FURAN-3-CARBOXYLATE
methyl 2-oxo-5-propan-2-ylcyclohepta[b]furan-3-carboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 470.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 248.1±22.4 °C
Index of Refraction: 1.559
Molar Refractivity: 65.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.25
ACD/KOC (pH 5.5): 445.70
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.25
ACD/KOC (pH 7.4): 445.70
Polar Surface Area: 53 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 42.7±5.0 dyne/cm
Molar Volume: 201.9±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-006  (Modified Grain method)
    Subcooled liquid VP: 4.42E-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):  485.7
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  241.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.503E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -4.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9787
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9354  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9504  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6423
   Biowin6 (MITI Non-Linear Model):   0.5942
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4811
 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):  0.00589 Pa (4.42E-005 mm Hg)
  Log Koa (Koawin est  ): 6.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000509 
       Octanol/air (Koa) model:  5.89E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0181 
       Mackay model           :  0.0391 
       Octanol/air (Koa) model:  4.71E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.2078 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.796 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.075000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.527 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0286 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  352.4
      Log Koc:  2.547 

 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 = 0.840 (BCF = 6.922)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      902.4  hours   (37.6 days)
    Half-Life from Model Lake :       9976  hours   (415.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.139           1.18         1000       
   Water     32              360          1000       
   Soil      67.7            720          1000       
   Sediment  0.113           3.24e+003    0          
     Persistence Time: 413 hr




                    

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