ChemSpider 2D Image | Diaporthin | C13H14O5

Diaporthin

  • Molecular FormulaC13H14O5
  • Average mass250.247 Da
  • Monoisotopic mass250.084122 Da
  • ChemSpider ID4481110

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

10532-39-5 [RN]
1H-2-Benzopyran-1-one, 8-hydroxy-3-[(2S)-2-hydroxypropyl]-6-methoxy- [ACD/Index Name]
8-Hydroxy-3-[(2S)-2-hydroxypropyl]-6-methoxy-1H-isochromen-1-on [German] [ACD/IUPAC Name]
8-Hydroxy-3-[(2S)-2-hydroxypropyl]-6-methoxy-1H-isochromen-1-one [ACD/IUPAC Name]
8-Hydroxy-3-[(2S)-2-hydroxypropyl]-6-méthoxy-1H-isochromén-1-one [French] [ACD/IUPAC Name]
Diaporthin
6512-79-4 [RN]
8-Hydroxy-3-(2-hydroxy-propyl)-6-methoxy-isochromen-1-one
8-hydroxy-3-[(2S)-2-hydroxypropyl]-6-methoxy-1-isochromenone
8-hydroxy-3-[(2S)-2-hydroxypropyl]-6-methoxyisochromen-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

348G93MX9Z [DBID]
UNII:348G93MX9Z [DBID]
UNII-348G93MX9Z [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 478.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 186.3±22.2 °C
Index of Refraction: 1.588
Molar Refractivity: 63.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.16
ACD/KOC (pH 5.5): 569.73
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 17.28
ACD/KOC (pH 7.4): 196.33
Polar Surface Area: 76 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 189.5±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-009  (Modified Grain method)
    Subcooled liquid VP: 3.84E-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):  1751
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3169 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 :   3.67E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.840E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -8.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2090
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9446  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9619  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7542
   Biowin6 (MITI Non-Linear Model):   0.7685
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8360
 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):  5.12E-006 Pa (3.84E-008 mm Hg)
  Log Koa (Koawin est  ): 11.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.586 
       Octanol/air (Koa) model:  0.0652 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.839 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.6774 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.871 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): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.38
      Log Koc:  1.676 

 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 = 0.651 (BCF = 4.477)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.524E+007  hours   (1.052E+006 days)
    Half-Life from Model Lake : 2.753E+008  hours   (1.147E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.014           0.604        1000       
   Water     20.1            360          1000       
   Soil      79.8            720          1000       
   Sediment  0.165           3.24e+003    0          
     Persistence Time: 659 hr

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