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ChemSpider 2D Image | Ptaeroglycol | C15H14O6

Ptaeroglycol

  • Molecular FormulaC15H14O6
  • Average mass290.268 Da
  • Monoisotopic mass290.079041 Da
  • ChemSpider ID390545

More details:

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

18836-12-9 [RN]
4H-Pyrano[3,2-h][1]benzoxepin-4-one, 8,9-dihydro-5,8-dihydroxy-8-(hydroxymethyl)-2-methyl- [ACD/Index Name]
5,8-Dihydroxy-8-(hydroxymethyl)-2-methyl-8,9-dihydro-4H-oxepino[3,2-g]chromen-4-on [German] [ACD/IUPAC Name]
5,8-Dihydroxy-8-(hydroxymethyl)-2-methyl-8,9-dihydro-4H-oxepino[3,2-g]chromen-4-one [ACD/IUPAC Name]
5,8-Dihydroxy-8-(hydroxyméthyl)-2-méthyl-8,9-dihydro-4H-oxépino[3,2-g]chromén-4-one [French] [ACD/IUPAC Name]
Ptaeroglycol
8,9-Dihydro-5,8-dihydroxy-8-hydroxymethyl-2-methyl-4H-pyrano[3,2-h][1]benzoxepin-4-one

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

C09030 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 557.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 214.0±23.6 °C
Index of Refraction: 1.655
Molar Refractivity: 72.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.13
ACD/KOC (pH 5.5): 173.15
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.20
Polar Surface Area: 96 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 67.4±3.0 dyne/cm
Molar Volume: 196.4±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.57E-012  (Modified Grain method)
    Subcooled liquid VP: 4.56E-010 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):  1778
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63693 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.411E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -12.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9706
   Biowin2 (Non-Linear Model)     :   0.9621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4232  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5767  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7461
   Biowin6 (MITI Non-Linear Model):   0.6004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1899
 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):  6.08E-008 Pa (4.56E-010 mm Hg)
  Log Koa (Koawin est  ): 14.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49.3 
       Octanol/air (Koa) model:  52.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 321.4433 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.958 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.787499 E-17 cm3/molecule-sec
      Half-Life =     0.147 Days (at 7E11 mol/cm3)
      Half-Life =      3.532 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (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 = -0.859 (BCF = 0.1382)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  6.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.619E+011  hours   (6.747E+009 days)
    Half-Life from Model Lake : 1.767E+012  hours   (7.361E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.000167        0.651        1000       
   Water     28.3            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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