ChemSpider 2D Image | Monocerin | C16H20O6

Monocerin

  • Molecular FormulaC16H20O6
  • Average mass308.326 Da
  • Monoisotopic mass308.125977 Da
  • ChemSpider ID83301
  • defined stereocentres - 3 of 3 defined stereocentres


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Monocerin
(+)-monocerin
(2S,3aR,9bR)-6-Hydroxy-7,8-dimethoxy-2-propyl-2,3,3a,9b-tetrahydro-5H-furo[3,2-c]isochromen-5-on [German] [ACD/IUPAC Name]
(2S,3aR,9bR)-6-Hydroxy-7,8-dimethoxy-2-propyl-2,3,3a,9b-tetrahydro-5H-furo[3,2-c]isochromen-5-one [ACD/IUPAC Name]
(2S,3aR,9bR)-6-Hydroxy-7,8-diméthoxy-2-propyl-2,3,3a,9b-tétrahydro-5H-furo[3,2-c]isochromén-5-one [French] [ACD/IUPAC Name]
30270-60-1 [RN]
5H-Furo[3,2-c][2]benzopyran-5-one, 2,3,3a,9b-tetrahydro-6-hydroxy-7,8-dimethoxy-2-propyl-, (2S,3aR,9bR)- [ACD/Index Name]
G7C424U3DJ
(2S,3aR,9bR)-6-hydroxy-7,8-dimethoxy-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one
5H-Furo(3,2-c)(2)benzopyran-5-one, 2,3,3a,9b-tetrahydro-6-hydroxy-7,8-dimethoxy-2-propyl-, (2S-(2α,3aβ,9bβ))-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09953 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 506.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 187.5±23.6 °C
Index of Refraction: 1.539
Molar Refractivity: 78.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 91.87
ACD/KOC (pH 5.5): 884.80
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 90.89
ACD/KOC (pH 7.4): 875.30
Polar Surface Area: 74 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 249.6±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-009  (Modified Grain method)
    Subcooled liquid VP: 9.97E-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):  264.9
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.934 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 :   1.56E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.522E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -9.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8072
   Biowin2 (Non-Linear Model)     :   0.9909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5895  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8160  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7379
   Biowin6 (MITI Non-Linear Model):   0.5926
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8972
 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):  1.33E-005 Pa (9.97E-008 mm Hg)
  Log Koa (Koawin est  ): 11.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.226 
       Octanol/air (Koa) model:  0.0299 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.891 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  0.705 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.2122 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  251.3
      Log Koc:  2.400 

 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 = 0.758 (BCF = 5.73)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.59E+007  hours   (2.746E+006 days)
    Half-Life from Model Lake : 7.189E+008  hours   (2.996E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       0.00181         1.12         1000       
   Water     25.3            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.34e+003 hr




                    

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