ChemSpider 2D Image | (2R,3R)-4-Hydroxy-7-methoxy-2,3,8-trimethyl-3-(4-methyl-3-penten-1-yl)-2,3-dihydronaphtho[1,2-b]furan-6,9-dione | C22H26O5

(2R,3R)-4-Hydroxy-7-methoxy-2,3,8-trimethyl-3-(4-methyl-3-penten-1-yl)-2,3-dihydronaphtho[1,2-b]furan-6,9-dione

  • Molecular FormulaC22H26O5
  • Average mass370.439 Da
  • Monoisotopic mass370.178009 Da
  • ChemSpider ID9985444
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R,3R)-4-Hydroxy-7-methoxy-2,3,8-trimethyl-3-(4-methyl-3-penten-1-yl)-2,3-dihydronaphtho[1,2-b]furan-6,9-dion [German] [ACD/IUPAC Name]
(2R,3R)-4-Hydroxy-7-methoxy-2,3,8-trimethyl-3-(4-methyl-3-penten-1-yl)-2,3-dihydronaphtho[1,2-b]furan-6,9-dione [ACD/IUPAC Name]
(2R,3R)-4-Hydroxy-7-méthoxy-2,3,8-triméthyl-3-(4-méthyl-3-pentén-1-yl)-2,3-dihydronaphto[1,2-b]furane-6,9-dione [French] [ACD/IUPAC Name]
Naphtho[1,2-b]furan-6,9-dione, 2,3-dihydro-4-hydroxy-7-methoxy-2,3,8-trimethyl-3-(4-methyl-3-penten-1-yl)-, (2R,3R)- [ACD/Index Name]
Furaquinocin C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 567.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 197.1±23.6 °C
Index of Refraction: 1.582
Molar Refractivity: 101.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3698.63
ACD/KOC (pH 5.5): 12252.61
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 668.84
ACD/KOC (pH 7.4): 2215.69
Polar Surface Area: 73 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 49.8±5.0 dyne/cm
Molar Volume: 303.0±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-011  (Modified Grain method)
    Subcooled liquid VP: 4.03E-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):  0.7508
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4631 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.714E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -11.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3013
   Biowin2 (Non-Linear Model)     :   0.0057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1130  (months      )
   Biowin4 (Primary Survey Model) :   3.2225  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3022
   Biowin6 (MITI Non-Linear Model):   0.0322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8354
 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):  5.37E-007 Pa (4.03E-009 mm Hg)
  Log Koa (Koawin est  ): 16.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.58 
       Octanol/air (Koa) model:  1.3E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.4333 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.793 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.687500 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     33.894 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  862.2
      Log Koc:  2.936 

 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 = 1.952 (BCF = 89.59)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.85E+010  hours   (7.71E+008 days)
    Half-Life from Model Lake : 2.019E+011  hours   (8.411E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       6.92e-005       0.346        1000       
   Water     5.7             1.44e+003    1000       
   Soil      71.8            2.88e+003    1000       
   Sediment  22.5            1.3e+004     0          
     Persistence Time: 3.64e+003 hr




                    

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