ChemSpider 2D Image | (3R)-4,4-Dimethyl-2-oxotetrahydro-3-furanyl propiolate | C9H10O4

(3R)-4,4-Dimethyl-2-oxotetrahydro-3-furanyl propiolate

  • Molecular FormulaC9H10O4
  • Average mass182.173 Da
  • Monoisotopic mass182.057907 Da
  • ChemSpider ID2036444

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-4,4-Dimethyl-2-oxotetrahydro-3-furanyl propiolate [ACD/IUPAC Name]
(3R)-4,4-Dimethyl-2-oxotetrahydro-3-furanylpropiolat [German] [ACD/IUPAC Name]
2-Propynoic acid, (3R)-tetrahydro-4,4-dimethyl-2-oxo-3-furanyl ester [ACD/Index Name]
Propiolate de (3R)-4,4-diméthyl-2-oxotétrahydro-3-furanyle [French] [ACD/IUPAC Name]
(R)-4,4-dimethyl-2-oxotetrahydrofuran-3-yl propiolate
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] prop-2-ynoate
203320-09-6 [RN]
AC1MBRTO
AKOS004902530
MFCD06661648

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

ZINC03852339 [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: 319.6±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.1±3.0 kJ/mol
    Flash Point: 142.4±24.9 °C
    Index of Refraction: 1.481
    Molar Refractivity: 43.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.51
    ACD/LogD (pH 5.5): 0.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 31.25
    ACD/LogD (pH 7.4): 0.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 31.25
    Polar Surface Area: 53 Å2
    Polarizability: 17.1±0.5 10-24cm3
    Surface Tension: 41.9±5.0 dyne/cm
    Molar Volume: 151.6±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) =  -0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000958  (Modified Grain method)
    Subcooled liquid VP: 0.0027 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):  8.754e+004
       log Kow used: -0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10378 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.45E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.623E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.25  (KowWin est)
  Log Kaw used:  -4.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8252
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8649  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8894  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9582
   Biowin6 (MITI Non-Linear Model):   0.9372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6059
 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):  0.36 Pa (0.0027 mm Hg)
  Log Koa (Koawin est  ): 4.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E-006 
       Octanol/air (Koa) model:  4E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000301 
       Mackay model           :  0.000666 
       Octanol/air (Koa) model:  3.2E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7184 E-12 cm3/molecule-sec
      Half-Life =     2.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.202 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000484 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.14
      Log Koc:  1.180 

 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: -0.25 (estimated)

 Volatilization from Water:
    Henry LC:  8.45E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      936.6  hours   (39.02 days)
    Half-Life from Model Lake : 1.033E+004  hours   (430.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.67            54.1         1000       
   Water     45.3            360          1000       
   Soil      50.9            720          1000       
   Sediment  0.0834          3.24e+003    0          
     Persistence Time: 377 hr

    Click to predict properties on the Chemicalize site


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