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ChemSpider 2D Image | Arugosins G | C30H36O6

Arugosins G

  • Molecular FormulaC30H36O6
  • Average mass492.603 Da
  • Monoisotopic mass492.251190 Da
  • ChemSpider ID10018715

More details:

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

1,6,10-Trihydroxy-8-methyl-2,4-bis(3-methyl-2-buten-1-yl)-7-[(3-methyl-2-buten-1-yl)oxy]dibenzo[b,e]oxepin-11(6H)-on [German] [ACD/IUPAC Name]
1,6,10-Trihydroxy-8-methyl-2,4-bis(3-methyl-2-buten-1-yl)-7-[(3-methyl-2-buten-1-yl)oxy]dibenzo[b,e]oxepin-11(6H)-one [ACD/IUPAC Name]
1,6,10-Trihydroxy-8-méthyl-2,4-bis(3-méthyl-2-butén-1-yl)-7-[(3-méthyl-2-butén-1-yl)oxy]dibenzo[b,e]oxépin-11(6H)-one [French] [ACD/IUPAC Name]
Arugosins G
Dibenz[b,e]oxepin-11(6H)-one, 1,6,10-trihydroxy-8-methyl-2,4-bis(3-methyl-2-buten-1-yl)-7-[(3-methyl-2-buten-1-yl)oxy]- [ACD/Index Name]
arugosin G
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL497043/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 697.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.2±3.0 kJ/mol
Flash Point: 226.4±25.0 °C
Index of Refraction: 1.598
Molar Refractivity: 142.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.99
ACD/LogD (pH 5.5): 7.32
ACD/BCF (pH 5.5): 216091.48
ACD/KOC (pH 5.5): 228093.45
ACD/LogD (pH 7.4): 6.93
ACD/BCF (pH 7.4): 86223.48
ACD/KOC (pH 7.4): 91012.43
Polar Surface Area: 96 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 416.4±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) =  9.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-018  (Modified Grain method)
    Subcooled liquid VP: 3.39E-015 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):  3.455e-006
       log Kow used: 9.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010029 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.761E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.77  (KowWin est)
  Log Kaw used:  -11.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3380
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0200  (months      )
   Biowin4 (Primary Survey Model) :   3.2723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0516
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3507
 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):  4.52E-013 Pa (3.39E-015 mm Hg)
  Log Koa (Koawin est  ): 21.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.64E+006 
       Octanol/air (Koa) model:  5.01E+008 
   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 = 476.8429 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.150 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.793 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    :  3.672E+005
      Log Koc:  5.565 

 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: 9.77 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.843E+010  hours   (7.68E+008 days)
    Half-Life from Model Lake : 2.011E+011  hours   (8.378E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00155         0.153        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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