ChemSpider 2D Image | Dicoumarol | C19H12O6

Dicoumarol

  • Molecular FormulaC19H12O6
  • Average mass336.295 Da
  • Monoisotopic mass336.063385 Da
  • ChemSpider ID10183330

More details:



Featured data source



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

2H-1-Benzopyran-2-one, 3,3'-methylenebis[4-hydroxy- [ACD/Index Name]
3,3'-methanediylbis(4-hydroxy-2H-chromen-2-one)
3,3'-Methylenbis(4-hydroxy-2H-chromen-2-on) [German] [ACD/IUPAC Name]
3,3'-Methylenebis(4-hydroxy-2H-chromen-2-one) [ACD/IUPAC Name]
3,3'-Méthylènebis(4-hydroxy-2H-chromén-2-one) [French] [ACD/IUPAC Name]
3,3'-Methylenebis[4-hydroxy-2H-1-benzopyran-2-one]
3,3'-Methylenebis[4-hydroxycoumarin]
4-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-2H-chromen-2-one
66-76-2 [RN]
Antitrombosin
More...

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

AI3-14546 [DBID]
BRN 0335444 [DBID]
CCRIS 3713 [DBID]
HSDB 3223 [DBID]
M1390_SIGMA [DBID]
NC 034 [DBID]
NSC 17860 [DBID]
NSC 221570 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 620.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 231.9±25.0 °C
Index of Refraction: 1.731
Molar Refractivity: 85.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 1.99
ACD/KOC (pH 5.5): 23.97
ACD/LogD (pH 7.4): -0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 93 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 80.7±3.0 dyne/cm
Molar Volume: 213.8±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) =  1.92
    Log Kow (Exper. database match) =  2.07
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-017  (Modified Grain method)
    MP  (exp database):  290 deg C
    Subcooled liquid VP: 2.36E-014 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):  127.8
       log Kow used: 2.07 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.217 mg/L

 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-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.314E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (exp database)
  Log Kaw used:  -11.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2533
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0563  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0794  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8365
   Biowin6 (MITI Non-Linear Model):   0.7518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7079
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.15E-012 Pa (2.36E-014 mm Hg)
  Log Koa (Koawin est  ): 13.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E+005 
       Octanol/air (Koa) model:  5.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.9952 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.565 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   177.449982 E-17 cm3/molecule-sec
      Half-Life =     0.006 Days (at 7E11 mol/cm3)
      Half-Life =      9.300 Min
   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    :  11.8
      Log Koc:  1.072 

 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 = 0.894 (BCF = 7.832)
       log Kow used: 2.07 (expkow database)

 Volatilization from Water:
    Henry LC:  1.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.895E+009  hours   (3.289E+008 days)
    Half-Life from Model Lake : 8.612E+010  hours   (3.589E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       0.0165          0.148        1000       
   Water     30.7            360          1000       
   Soil      69.1            720          1000       
   Sediment  0.117           3.24e+003    0          
     Persistence Time: 427 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form