ChemSpider 2D Image | sargachromanol G | C27H38O4

sargachromanol G

  • Molecular FormulaC27H38O4
  • Average mass426.588 Da
  • Monoisotopic mass426.277008 Da
  • ChemSpider ID9582569
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(4R,6E,10E)-4-Hydroxy-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-chromen-2-yl]-2,6,10-trimethyl-2,6,10-tridecatrien-5-on [German] [ACD/IUPAC Name]
(4R,6E,10E)-4-Hydroxy-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-chromen-2-yl]-2,6,10-trimethyl-2,6,10-tridecatrien-5-one [ACD/IUPAC Name]
(4R,6E,10E)-4-Hydroxy-13-[(2R)-6-hydroxy-2,8-diméthyl-3,4-dihydro-2H-chromén-2-yl]-2,6,10-triméthyl-2,6,10-tridécatrién-5-one [French] [ACD/IUPAC Name]
2,6,10-Tridecatrien-5-one, 13-[(2R)-3,4-dihydro-6-hydroxy-2,8-dimethyl-2H-1-benzopyran-2-yl]-4-hydroxy-2,6,10-trimethyl-, (4R,6E,10E)- [ACD/Index Name]
sargachromanol G
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL462917/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 581.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 187.5±23.6 °C
Index of Refraction: 1.539
Molar Refractivity: 126.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.33
ACD/LogD (pH 5.5): 6.62
ACD/BCF (pH 5.5): 62924.95
ACD/KOC (pH 5.5): 94749.68
ACD/LogD (pH 7.4): 6.62
ACD/BCF (pH 7.4): 62892.97
ACD/KOC (pH 7.4): 94701.52
Polar Surface Area: 67 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 404.4±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) =  8.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-013  (Modified Grain method)
    Subcooled liquid VP: 1.78E-011 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):  0.001574
       log Kow used: 8.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0046837 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.172E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.45  (KowWin est)
  Log Kaw used:  -8.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8831
   Biowin2 (Non-Linear Model)     :   0.5507
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0304  (months      )
   Biowin4 (Primary Survey Model) :   3.1658  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2385
   Biowin6 (MITI Non-Linear Model):   0.0362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9833
 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):  2.37E-009 Pa (1.78E-011 mm Hg)
  Log Koa (Koawin est  ): 16.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+003 
       Octanol/air (Koa) model:  1.63E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 458.1835 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.808 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    93.393753 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.670 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.414E+004
      Log Koc:  4.925 

 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 = 2.178 (BCF = 150.7)
       log Kow used: 8.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.163E+007  hours   (4.845E+005 days)
    Half-Life from Model Lake : 1.268E+008  hours   (5.285E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00196         0.193        1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.68e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement