ChemSpider 2D Image | dihydrocitrinone | C13H14O6

dihydrocitrinone

  • Molecular FormulaC13H14O6
  • Average mass266.247 Da
  • Monoisotopic mass266.079041 Da
  • ChemSpider ID143160

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,4S)-6,8-Dihydroxy-3,4,5-trimethyl-1-oxo-3,4-dihydro-1H-isochromen-7-carbonsäure [German] [ACD/IUPAC Name]
(3R,4S)-6,8-Dihydroxy-3,4,5-trimethyl-1-oxo-3,4-dihydro-1H-isochromene-7-carboxylic acid [ACD/IUPAC Name]
1H-2-Benzopyran-7-carboxylic acid, 3,4-dihydro-6,8-dihydroxy-3,4,5-trimethyl-1-oxo-, (3R,4S)- [ACD/Index Name]
65718-85-6 [RN]
Acide (3R,4S)-6,8-dihydroxy-3,4,5-triméthyl-1-oxo-3,4-dihydro-1H-isochromène-7-carboxylique [French] [ACD/IUPAC Name]
dihydrocitrinone
1H-2-Benzopyran-7-carboxylic acid, 3,4-dihydro-6,8-dihydroxy-3,4,5-trimethyl-1-oxo-, (3R-trans)-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL465858/

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

9I8K50016V [DBID]
UNII:9I8K50016V [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: 506.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 196.6±23.6 °C
Index of Refraction: 1.603
Molar Refractivity: 65.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.34
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.34
Polar Surface Area: 104 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 58.2±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-011  (Modified Grain method)
    Subcooled liquid VP: 2.77E-009 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):  59.67
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.11 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid
       Phenols-acid
       Salicylic Acid-acid
       Salicylates-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-011  atm-m3/mole
   Group Method:   1.04E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.208E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -9.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3128
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8019  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6426  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8142
   Biowin6 (MITI Non-Linear Model):   0.7661
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8621
 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):  3.69E-007 Pa (2.77E-009 mm Hg)
  Log Koa (Koawin est  ): 12.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12 
       Octanol/air (Koa) model:  2.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.4747 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  168.2
      Log Koc:  2.226 

 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: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.454E+007  hours   (3.523E+006 days)
    Half-Life from Model Lake : 9.223E+008  hours   (3.843E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.0486          1.24         1000       
   Water     19.3            360          1000       
   Soil      79.5            720          1000       
   Sediment  1.08            3.24e+003    0          
     Persistence Time: 621 hr

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