ChemSpider 2D Image | Diapocynin | C18H18O6

Diapocynin

  • Molecular FormulaC18H18O6
  • Average mass330.332 Da
  • Monoisotopic mass330.110352 Da
  • ChemSpider ID8103122

More details:

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

1,1'-(6,6'-Dihydroxy-5,5'-dimethoxy-3,3'-biphenyldiyl)diethanon [German] [ACD/IUPAC Name]
1,1'-(6,6'-Dihydroxy-5,5'-dimethoxy-3,3'-biphenyldiyl)diethanone [ACD/IUPAC Name]
1,1'-(6,6'-Dihydroxy-5,5'-diméthoxy-3,3'-biphényldiyl)diéthanone [French] [ACD/IUPAC Name]
1,1'-(6,6'-dihydroxy-5,5'-dimethoxybiphenyl-3,3'-diyl)diethanone
29799-22-2 [RN]
Dehydrodiacetovanillone
Diapocynin [Wiki]
Ethanone, 1,1'-(6,6'-dihydroxy-5,5'-dimethoxy[1,1'-biphenyl]-3,3'-diyl)bis- [ACD/Index Name]
[29799-22-2] [RN]
1-(5'-Acetyl-6,2'-dihydroxy-5,3'-dimethoxy-biphenyl-3-yl)-ethanone
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 544.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 197.6±23.6 °C
Index of Refraction: 1.585
Molar Refractivity: 88.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 13.96
ACD/KOC (pH 5.5): 227.59
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 3.35
ACD/KOC (pH 7.4): 54.59
Polar Surface Area: 93 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 262.6±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.93E-012  (Modified Grain method)
    Subcooled liquid VP: 9.03E-010 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):  232.5
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6924.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-020  atm-m3/mole
   Group Method:   1.77E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.856E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -17.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0994
   Biowin2 (Non-Linear Model)     :   0.9765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4207  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5183
   Biowin6 (MITI Non-Linear Model):   0.2380
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1302
 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):  1.2E-007 Pa (9.03E-010 mm Hg)
  Log Koa (Koawin est  ): 19.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.9 
       Octanol/air (Koa) model:  7.45E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.8237 E-12 cm3/molecule-sec
      Half-Life =     0.449 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.388 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  703.2
      Log Koc:  2.847 

 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 = -0.148 (BCF = 0.711)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.012E+013  hours   (2.505E+012 days)
    Half-Life from Model Lake : 6.559E+014  hours   (2.733E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       2.47e-007       10.8         1000       
   Water     26.7            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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