ChemSpider 2D Image | Orthosporin | C12H12O5

Orthosporin

  • Molecular FormulaC12H12O5
  • Average mass236.221 Da
  • Monoisotopic mass236.068466 Da
  • ChemSpider ID4444890
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

118063-79-9 [RN]
1H-2-Benzopyran-1-one, 6,8-dihydroxy-3-[(2S)-2-hydroxypropyl]- [ACD/Index Name]
6,8-Dihydroxy-3-[(2S)-2-hydroxypropyl]-1H-isochromen-1-on [German] [ACD/IUPAC Name]
6,8-Dihydroxy-3-[(2S)-2-hydroxypropyl]-1H-isochromen-1-one [ACD/IUPAC Name]
6,8-Dihydroxy-3-[(2S)-2-hydroxypropyl]-1H-isochromén-1-one [French] [ACD/IUPAC Name]
Orthosporin
1H-2-BENZOPYRAN-1-ONE,6,8-DIHYDROXY-3-[(2S)-2-HYDROXYPROPYL]-

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

C09958 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 514.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 205.6±23.6 °C
Index of Refraction: 1.639
Molar Refractivity: 59.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.21
ACD/KOC (pH 5.5): 377.37
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 9.26
ACD/KOC (pH 7.4): 123.81
Polar Surface Area: 87 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 66.2±3.0 dyne/cm
Molar Volume: 163.9±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-010  (Modified Grain method)
    Subcooled liquid VP: 1.79E-008 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):  6302
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.136E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -11.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1996
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0901  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9447  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6645
   Biowin6 (MITI Non-Linear Model):   0.6794
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8183
 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):  2.39E-006 Pa (1.79E-008 mm Hg)
  Log Koa (Koawin est  ): 13.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26 
       Octanol/air (Koa) model:  10.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 296.9878 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.931 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  107.8
      Log Koc:  2.033 

 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 = 0.219 (BCF = 1.656)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.393E+010  hours   (5.804E+008 days)
    Half-Life from Model Lake :  1.52E+011  hours   (6.332E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       7.6e-005        0.605        1000       
   Water     22.4            360          1000       
   Soil      77.5            720          1000       
   Sediment  0.0825          3.24e+003    0          
     Persistence Time: 713 hr




                    

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