ChemSpider 2D Image | Difenacoum | C31H24O3

Difenacoum

  • Molecular FormulaC31H24O3
  • Average mass444.521 Da
  • Monoisotopic mass444.172546 Da
  • ChemSpider ID10469075

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

259-978-4 [EINECS]
2H-1-Benzopyran-2-one, 3-(3-[1,1'-biphenyl]-4-yl-1,2,3,4-tetrahydro-1-naphthalenyl)-4-hydroxy- [ACD/Index Name]
3-[3-(1,1'-Biphenyl)-4-yl-1,2,3,4-tetrahydro-1-naphthalenyl]-4-hydroxy-2H-1-benzopyran-2-one
3-[3-(4-Biphénylyl)-1,2,3,4-tétrahydro-1-naphtalényl]-4-hydroxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-[3-(4-Biphenylyl)-1,2,3,4-tetrahydro-1-naphthalenyl]-4-hydroxy-2H-chromen-2-one [ACD/IUPAC Name]
3-[3-(4-Biphenylyl)-1,2,3,4-tetrahydro-1-naphthalinyl]-4-hydroxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-[3-(Biphenyl-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2H-chromen-2-on
3-[3-(Biphenyl-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2H-chromen-2-one
56073-07-5 [RN]
Difenacoum [ISO] [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

WBA 8107 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 647.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 257.5±24.3 °C
Index of Refraction: 1.676
Molar Refractivity: 131.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.38
ACD/LogD (pH 5.5): 6.44
ACD/BCF (pH 5.5): 26126.71
ACD/KOC (pH 5.5): 25571.09
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 450.70
ACD/KOC (pH 7.4): 441.11
Polar Surface Area: 47 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 349.5±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) =  7.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-017  (Modified Grain method)
    MP  (exp database):  216 deg C
    VP  (exp database):  1.20E-06 mm Hg at 45 deg C
    Subcooled liquid VP: 1.72E-015 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):  0.0004972
       log Kow used: 7.62 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.031 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997); pH 5.2

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4324e-006 mg/L
    Wat Sol (Exper. database match) =  0.03
       Exper. Ref:  TOMLIN,C (1997); pH 5.2

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.870E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.62  (KowWin est)
  Log Kaw used:  -10.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1609
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3144  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3641  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0212
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6680
 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):  2.29E-013 Pa (1.72E-015 mm Hg)
  Log Koa (Koawin est  ): 17.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E+007 
       Octanol/air (Koa) model:  1.84E+005 
   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 =  61.7077 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.080 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  4.653E+006
      Log Koc:  6.668 

 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 = 3.955 (BCF = 9010)
       log Kow used: 7.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.077E+008  hours   (3.782E+007 days)
    Half-Life from Model Lake : 9.902E+009  hours   (4.126E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.0194          1.36         1000       
   Water     1.94            900          1000       
   Soil      29              1.8e+003     1000       
   Sediment  69              8.1e+003     0          
     Persistence Time: 3.13e+003 hr




                    

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