ChemSpider 2D Image | (1S,3R,4S)-1,6,8-Trihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-7-carboxylic acid | C13H16O6

(1S,3R,4S)-1,6,8-Trihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-7-carboxylic acid

  • Molecular FormulaC13H16O6
  • Average mass268.263 Da
  • Monoisotopic mass268.094696 Da
  • ChemSpider ID165782

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,3R,4S)-1,6,8-Trihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-7-carbonsäure [German] [ACD/IUPAC Name]
(1S,3R,4S)-1,6,8-Trihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-7-carboxylic acid [ACD/IUPAC Name]
1H-2-Benzopyran-7-carboxylic acid, 3,4-dihydro-1,6,8-trihydroxy-3,4,5-trimethyl-, (1S,3R,4S)- [ACD/Index Name]
Acide (1S,3R,4S)-1,6,8-trihydroxy-3,4,5-triméthyl-3,4-dihydro-1H-isochromène-7-carboxylique [French] [ACD/IUPAC Name]
157643-56-6 [RN]
19441-09-9 [RN]
3,4-Dihydro-1,6,8-trihydroxy-3,4,5-trimethyl-1H-2-benzopyran-7-carboxylic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 408.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 153.3±22.2 °C
Index of Refraction: 1.618
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): -0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 62.1±3.0 dyne/cm
Molar Volume: 189.9±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-011  (Modified Grain method)
    Subcooled liquid VP: 3.27E-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):  6349
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50823 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.097E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -13.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9490
   Biowin2 (Non-Linear Model)     :   0.9073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8086  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5305  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6173
   Biowin6 (MITI Non-Linear Model):   0.4604
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5989
 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):  4.36E-007 Pa (3.27E-009 mm Hg)
  Log Koa (Koawin est  ): 15.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88 
       Octanol/air (Koa) model:  488 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 259.7716 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.646 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (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: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  8.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.153E+012  hours   (4.802E+010 days)
    Half-Life from Model Lake : 1.257E+013  hours   (5.239E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       5.75e-006       0.988        1000       
   Water     24.8            360          1000       
   Soil      75.1            720          1000       
   Sediment  0.0741          3.24e+003    0          
     Persistence Time: 690 hr

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