ChemSpider 2D Image | MFCD00110732 | C7H8O5

MFCD00110732

  • Molecular FormulaC7H8O5
  • Average mass172.135 Da
  • Monoisotopic mass172.037170 Da
  • ChemSpider ID2029139

More details:

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

2029-49-4 [RN]
3-Hydroxy-2,6-bis(hydroxymethyl)-4H-pyran-4-on [German] [ACD/IUPAC Name]
3-Hydroxy-2,6-bis(hydroxymethyl)-4H-pyran-4-one [ACD/IUPAC Name]
3-Hydroxy-2,6-bis(hydroxyméthyl)-4H-pyran-4-one [French] [ACD/IUPAC Name]
3-Hydroxy-2,6-bis(hydroxymethyl)-4-pyrone
3-hydroxy-2,6-di(hydroxymethyl)-4H-pyran-4-one
4H-Pyran-4-one, 3-hydroxy-2,6-bis(hydroxymethyl)- [ACD/Index Name]
MFCD00110732
(R)-2-amino-2,3-dimethylbutanoic acid
[2029-49-4] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_000150 [DBID]
MixCom1_000282 [DBID]
ZINC00129368 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 496.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 88.0±6.0 kJ/mol
    Flash Point: 213.7±22.2 °C
    Index of Refraction: 1.617
    Molar Refractivity: 38.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.15
    ACD/LogD (pH 5.5): -1.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.73
    ACD/LogD (pH 7.4): -1.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.74
    Polar Surface Area: 87 Å2
    Polarizability: 15.1±0.5 10-24cm3
    Surface Tension: 76.4±3.0 dyne/cm
    Molar Volume: 108.7±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) =  -2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-008  (Modified Grain method)
    Subcooled liquid VP: 1.56E-007 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):  1e+006
       log Kow used: -2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.673E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.17  (KowWin est)
  Log Kaw used:  -6.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8013
   Biowin2 (Non-Linear Model)     :   0.5088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2675  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9558  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9077
   Biowin6 (MITI Non-Linear Model):   0.8987
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5637
 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):  2.08E-005 Pa (1.56E-007 mm Hg)
  Log Koa (Koawin est  ): 4.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.144 
       Octanol/air (Koa) model:  2.96E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.839 
       Mackay model           :  0.92 
       Octanol/air (Koa) model:  2.37E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.8730 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.692 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.88 (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: -2.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.607E+004  hours   (2336 days)
    Half-Life from Model Lake : 6.118E+005  hours   (2.549E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.404           2.64         1000       
   Water     41.4            208          1000       
   Soil      58.2            416          1000       
   Sediment  0.0716          1.87e+003    0          
     Persistence Time: 259 hr

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