ChemSpider 2D Image | 5,6-Dihydropenicillic acid | C8H12O4

5,6-Dihydropenicillic acid

  • Molecular FormulaC8H12O4
  • Average mass172.178 Da
  • Monoisotopic mass172.073563 Da
  • ChemSpider ID140853

More details:

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

2(5H)-Furanone, 5-hydroxy-4-methoxy-5-(1-methylethyl)- [ACD/Index Name]
35973-53-6 [RN]
5,6-Dihydropenicillic acid
5-Hydroxy-4-methoxy-5-(1-methylethyl)-2(5H)-furanone
5-Hydroxy-5-isopropyl-4-methoxy-2(5H)-furanon [German] [ACD/IUPAC Name]
5-Hydroxy-5-isopropyl-4-methoxy-2(5H)-furanone [ACD/IUPAC Name]
5-Hydroxy-5-isopropyl-4-méthoxy-2(5H)-furanone [French] [ACD/IUPAC Name]
40732-50-1 [RN]
5-HYDROXY-4-METHOXY-5-(PROPAN-2-YL)-2,5-DIHYDROFURAN-2-ONE
DIHYDROPENICILLIC ACID
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 353.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.3±6.0 kJ/mol
Flash Point: 146.5±21.4 °C
Index of Refraction: 1.493
Molar Refractivity: 41.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.62
ACD/LogD (pH 5.5): -0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.92
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.71
Polar Surface Area: 56 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 40.0±5.0 dyne/cm
Molar Volume: 143.9±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.41E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000178 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):  7.292e+004
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6091e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.302E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -7.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3085
   Biowin2 (Non-Linear Model)     :   0.3753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7381  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6651  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5695
   Biowin6 (MITI Non-Linear Model):   0.5695
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0616
 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):  0.0237 Pa (0.000178 mm Hg)
  Log Koa (Koawin est  ): 8.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000126 
       Octanol/air (Koa) model:  4.97E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00454 
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  0.00396 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.2157 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.662 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00728 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.011E+006  hours   (8.38E+004 days)
    Half-Life from Model Lake : 2.194E+007  hours   (9.142E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00516         4.55         1000       
   Water     44.5            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 991 hr

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