ChemSpider 2D Image | Irisquinone | C24H38O3

Irisquinone

  • Molecular FormulaC24H38O3
  • Average mass374.557 Da
  • Monoisotopic mass374.282104 Da
  • ChemSpider ID4477043
  • Double-bond stereo - Double-bond stereo


More details:






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

2,5-Cyclohexadiene-1,4-dione, 2-(10-heptadecenyl)-6-methoxy-, Z-
2,5-Cyclohexadiene-1,4-dione, 2-[(10Z)-10-heptadecen-1-yl]-6-methoxy- [ACD/Index Name]
2-[(10Z)-10-Heptadecen-1-yl]-6-methoxy-1,4-benzochinon [German] [ACD/IUPAC Name]
2-[(10Z)-10-Heptadecen-1-yl]-6-methoxy-1,4-benzoquinone [ACD/IUPAC Name]
2-[(10Z)-10-Heptadécén-1-yl]-6-méthoxy-1,4-benzoquinone [French] [ACD/IUPAC Name]
2-[10(Z)-Heptadecenyl]-6-methoxy-1,4-benzoquinone
56495-82-0 [RN]
Irisquinone
2,5-Cyclohexadiene-1,4-dione, 2-(10-heptadecenyl)-6-methoxy-, (Z)-
2,5-Cyclohexadiene-1,4-dione,2-(10Z)-10-heptadecen-1-yl-6-methoxy-
More...

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

GW0P1VS52W [DBID]
BRN 2005301 [DBID]
Iq-7611 [DBID]
NSC614642 [DBID]
UNII:GW0P1VS52W [DBID]
UNII-GW0P1VS52W [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 483.4±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 205.1±25.7 °C
Index of Refraction: 1.498
Molar Refractivity: 112.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 8.85
ACD/LogD (pH 5.5): 7.61
ACD/BCF (pH 5.5): 361099.38
ACD/KOC (pH 5.5): 330919.56
ACD/LogD (pH 7.4): 7.61
ACD/BCF (pH 7.4): 361099.38
ACD/KOC (pH 7.4): 330919.56
Polar Surface Area: 43 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 37.5±5.0 dyne/cm
Molar Volume: 383.2±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) =  8.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.76E-009  (Modified Grain method)
    Subcooled liquid VP: 4.11E-007 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):  0.0004134
       log Kow used: 8.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00093242 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.044E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.23  (KowWin est)
  Log Kaw used:  -5.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3440
   Biowin2 (Non-Linear Model)     :   0.0081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6161  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5521
   Biowin6 (MITI Non-Linear Model):   0.3631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6121
 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):  5.48E-005 Pa (4.11E-007 mm Hg)
  Log Koa (Koawin est  ): 13.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0547 
       Octanol/air (Koa) model:  9.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.664 
       Mackay model           :  0.814 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.6067 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 108.2067 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.276 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.186 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.012500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    22.012501 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.832 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.249 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.739 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7489
      Log Koc:  3.874 

 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 = 1.628 (BCF = 42.49)
       log Kow used: 8.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.1E+004  hours   (458.5 days)
    Half-Life from Model Lake : 1.202E+005  hours   (5008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  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       0.0155          1.07         1000       
   Water     1.9             900          1000       
   Soil      28.7            1.8e+003     1000       
   Sediment  69.4            8.1e+003     0          
     Persistence Time: 3.13e+003 hr




                    

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