ChemSpider 2D Image | 2-Oxo-3-(3-oxo-1-phenylbutyl)-2H-chromen-4-olate | C19H15O4

2-Oxo-3-(3-oxo-1-phenylbutyl)-2H-chromen-4-olate

  • Molecular FormulaC19H15O4
  • Average mass307.320 Da
  • Monoisotopic mass307.097595 Da
  • ChemSpider ID21234283

  • Charge - Charge

More details:

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

2H-1-Benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)-, ion(1-) [ACD/Index Name]
2-Oxo-3-(3-oxo-1-phenylbutyl)-2H-chromen-4-olat [German] [ACD/IUPAC Name]
2-Oxo-3-(3-oxo-1-phenylbutyl)-2H-chromen-4-olate [ACD/IUPAC Name]
2-Oxo-3-(3-oxo-1-phénylbutyl)-2H-chromén-4-olate [French] [ACD/IUPAC Name]
(R)-warfarin(1-)
2-oxo-3-[(1R)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate
  • Miscellaneous

    • Chemical Class:

      An organic anion that is the conjugate base of (R)-warfarin, obtained by deprotonation of the hydroxy group. ChEBI CHEBI:87743

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 515.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 188.8±23.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 12.30
ACD/KOC (pH 5.5): 106.20
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.83
Polar Surface Area: 66 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.23
    Log Kow (Exper. database match) =  2.70
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-011  (Modified Grain method)
    MP  (exp database):  161 deg C
    VP  (exp database):  1.16E-07 mm Hg at 21 deg C
    Subcooled liquid VP: 2.57E-006 mm Hg (21 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  54.27
       log Kow used: 2.70 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  17 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0927 mg/L
    Wat Sol (Exper. database match) =  17.00
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-013  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.77E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.373E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (exp database)
  Log Kaw used:  -6.946  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1233
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7426  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6754  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5315
   Biowin6 (MITI Non-Linear Model):   0.4257
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0268
 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):  0.000343 Pa (2.57E-006 mm Hg)
  Log Koa (Koawin est  ): 9.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00875 
       Octanol/air (Koa) model:  0.00109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.24 
       Mackay model           :  0.412 
       Octanol/air (Koa) model:  0.08 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.6862 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.391 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): 0.326 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  273.2
      Log Koc:  2.436 

 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 = 1.379 (BCF = 23.93)
       log Kow used: 2.70 (expkow database)

 Volatilization from Water:
    Henry LC:  2.77E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.712E+005  hours   (1.546E+004 days)
    Half-Life from Model Lake : 4.049E+006  hours   (1.687E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       0.0616          1.42         1000       
   Water     20.6            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.248           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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