ChemSpider 2D Image | 3,8-Dihydroxy-11,11-dimethyl-13-(3-methyl-2-buten-1-yl)-6-(2-methyl-1-propen-1-yl)-6H,7H,11H-chromeno[4,3-b]pyrano[3,2-g]chromen-7-one | C30H30O6

3,8-Dihydroxy-11,11-dimethyl-13-(3-methyl-2-buten-1-yl)-6-(2-methyl-1-propen-1-yl)-6H,7H,11H-chromeno[4,3-b]pyrano[3,2-g]chromen-7-one

  • Molecular FormulaC30H30O6
  • Average mass486.556 Da
  • Monoisotopic mass486.204254 Da
  • ChemSpider ID4581491

More details:

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

3,8-Dihydroxy-11,11-dimethyl-13-(3-methyl-2-buten-1-yl)-6-(2-methyl-1-propen-1-yl)-6H,7H,11H-chromeno[4,3-b]pyrano[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
3,8-Dihydroxy-11,11-dimethyl-13-(3-methyl-2-buten-1-yl)-6-(2-methyl-1-propen-1-yl)-6H,7H,11H-chromeno[4,3-b]pyrano[3,2-g]chromen-7-one [ACD/IUPAC Name]
3,8-Dihydroxy-11,11-diméthyl-13-(3-méthyl-2-butén-1-yl)-6-(2-méthyl-1-propén-1-yl)-6H,7H,11H-chroméno[4,3-b]pyrano[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
6H,7H,11H-[1]Benzopyrano[3',4':5,6]pyrano[3,2-g][1]benzopyran-7-one, 3,8-dihydroxy-11,11-dimethyl-13-(3-methyl-2-buten-1-yl)-6-(2-methyl-1-propen-1-yl)- [ACD/Index Name]
182052-09-1 [RN]
6H,7H,11H-Bis[1]benzopyrano[4,3-b:6', 7'-e]pyran-7-one, 3,8- dihydroxy-11, 11-dimethyl-13- (3-methyl-2-butenyl)-6-(2-methyl-1-propenyl)-
6H,7H,11H-Bis[1]benzopyrano[4,3-b:6',7'-e]pyran-7-one, 3,8- dihydroxy-11,11-dimethyl-13-(3-methyl-2-butenyl)-6-(2-methyl-1-propenyl)-
6H,7H,11H-Bis[1]benzopyrano[4,3-b:6',7'-e]pyran-7-one,3,8-dihydroxy-11,11-dimethyl-13-(3-methyl-2-butenyl)-6-(2-methyl-1-propenyl)-(9CI)
Artelastochromene

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

NCI60_038826 [DBID]
NSC710341 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 701.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.3±3.0 kJ/mol
Flash Point: 232.6±26.4 °C
Index of Refraction: 1.663
Molar Refractivity: 135.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.43
ACD/LogD (pH 5.5): 7.38
ACD/BCF (pH 5.5): 234782.41
ACD/KOC (pH 5.5): 239835.16
ACD/LogD (pH 7.4): 6.70
ACD/BCF (pH 7.4): 49137.00
ACD/KOC (pH 7.4): 50194.48
Polar Surface Area: 85 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 366.5±5.0 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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-016  (Modified Grain method)
    Subcooled liquid VP: 1.78E-013 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):  0.006952
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.581E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  -16.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9045
   Biowin2 (Non-Linear Model)     :   0.8947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6943  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1711  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1055
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4154
 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-011 Pa (1.78E-013 mm Hg)
  Log Koa (Koawin est  ): 23.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+005 
       Octanol/air (Koa) model:  5.85E+010 
   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 = 483.2440 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.936 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   156.350006 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.555 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    :  1.092E+007
      Log Koc:  7.038 

 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 = 4.414 (BCF = 2.597e+004)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.886E+015  hours   (1.202E+014 days)
    Half-Life from Model Lake : 3.148E+016  hours   (1.312E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.60  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.82  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       3.91e-006       0.132        1000       
   Water     0.75            4.32e+003    1000       
   Soil      54.7            8.64e+003    1000       
   Sediment  44.6            3.89e+004    0          
     Persistence Time: 1.44e+004 hr

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