ChemSpider 2D Image | (-)-citrinin | C13H14O5

(-)-citrinin

  • Molecular FormulaC13H14O5
  • Average mass250.247 Da
  • Monoisotopic mass250.084122 Da
  • ChemSpider ID10222475
  • defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



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

(-)-citrinin
(3R,4S)-8-Hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromen-7-carbonsäure [German] [ACD/IUPAC Name]
(3R,4S)-8-Hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid [ACD/IUPAC Name]
200-835-2 [EINECS]
208-257-2 [EINECS]
3H-2-Benzopyran-7-carboxylic acid, 4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-, (3R,4S)- [ACD/Index Name]
3H-2-Benzopyran-7-carboxylic acid, 4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-, (3R-trans)-
3S697X6SNZ
4,6-Dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid
518-75-2 [RN]
More...

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

5282243; 88597 [DBID]
C1017_SIGMA [DBID]
NSC 186 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 409.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±6.0 kJ/mol
    Flash Point: 156.6±22.2 °C
    Index of Refraction: 1.596
    Molar Refractivity: 61.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.20
    ACD/LogD (pH 5.5): -2.80
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.56
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 84 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 56.0±5.0 dyne/cm
    Molar Volume: 181.5±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) =  0.45
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  431.27  (Adapted Stein & Brown method)
        Melting Pt (deg C):  180.49  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.6E-010  (Modified Grain method)
        MP  (exp database):  178.5 dec deg C
        Subcooled liquid VP: 2.21E-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):  2.409e+004
           log Kow used: 0.45 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1944 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones-acid
           Vinyl/Allyl Ethers-acid
           Vinyl/Allyl Alcohols-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.10E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.654E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.45  (KowWin est)
      Log Kaw used:  -13.066  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.516
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5193
       Biowin2 (Non-Linear Model)     :   0.0650
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.1396  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9697  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4615
       Biowin6 (MITI Non-Linear Model):   0.1186
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2731
     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):  2.95E-006 Pa (2.21E-008 mm Hg)
      Log Koa (Koawin est  ): 13.516
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.02 
           Octanol/air (Koa) model:  8.05 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.974 
           Mackay model           :  0.988 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  83.5891 E-12 cm3/molecule-sec
          Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.536 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    17.700001 E-17 cm3/molecule-sec
          Half-Life =     0.065 Days (at 7E11 mol/cm3)
          Half-Life =      1.554 Hrs
       Fraction sorbed to airborne particulates (phi): 0.981 (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: 0.45 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  4.41E+011  hours   (1.838E+010 days)
        Half-Life from Model Lake : 4.811E+012  hours   (2.005E+011 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       2.32e-006       1.03         1000       
       Water     37.6            360          1000       
       Soil      62.4            720          1000       
       Sediment  0.0705          3.24e+003    0          
         Persistence Time: 589 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement