ChemSpider 2D Image | Stearer Dpq | C18H12O2

Stearer Dpq

  • Molecular FormulaC18H12O2
  • Average mass260.287 Da
  • Monoisotopic mass260.083740 Da
  • ChemSpider ID63244

More details:






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

2,5-Cyclohexadiene-1,4-dione, 2,5-diphenyl- [ACD/Index Name]
2,5-Diphenyl-1,4-benzochinon [German] [ACD/IUPAC Name]
2,5-Diphenyl-1,4-benzoquinone [ACD/IUPAC Name]
2,5-Diphényl-1,4-benzoquinone [French] [ACD/IUPAC Name]
2,5-Diphenyl-4-benzoquinone
2,5-diphenylcyclohexa-2,5-diene-1,4-dione
p-Benzoquinone, 2,5-diphenyl-
Stearer Dpq
[[(3aS,4R,9R)-2,6-diamino-10,10-dihydroxy-9-sulfooxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxy-oxomethyl]sulfamic acid
[1,1:4,1-terphenyl]-2,5-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-61046 [DBID]
MFCD00001600 [DBID]
NSC 8725 [DBID]
NSC8725 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 457.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 170.4±25.7 °C
Index of Refraction: 1.642
Molar Refractivity: 76.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1330.09
ACD/KOC (pH 5.5): 5993.40
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1330.09
ACD/KOC (pH 7.4): 5993.40
Polar Surface Area: 34 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 210.4±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-007  (Modified Grain method)
    Subcooled liquid VP: 3.52E-006 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):  12.38
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.97368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.177E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -9.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8935
   Biowin2 (Non-Linear Model)     :   0.8813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6230  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4375  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2678
   Biowin6 (MITI Non-Linear Model):   0.1127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6127
 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):  0.000469 Pa (3.52E-006 mm Hg)
  Log Koa (Koawin est  ): 13.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00639 
       Octanol/air (Koa) model:  14.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.188 
       Mackay model           :  0.338 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.9568 E-12 cm3/molecule-sec
      Half-Life =     0.429 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.143 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec
      Half-Life =     0.273 Days (at 7E11 mol/cm3)
      Half-Life =      6.549 Hrs
   Fraction sorbed to airborne particulates (phi): 0.263 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2063
      Log Koc:  3.314 

 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 = 2.207 (BCF = 160.9)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.855E+008  hours   (1.606E+007 days)
    Half-Life from Model Lake : 4.206E+009  hours   (1.752E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       2.3e-005        4            1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.54            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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