ChemSpider 2D Image | Phenprocoumon | C18H16O3

Phenprocoumon

  • Molecular FormulaC18H16O3
  • Average mass280.318 Da
  • Monoisotopic mass280.109955 Da
  • ChemSpider ID10441592

More details:



Featured data source



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

207-108-9 [EINECS]
247
2H-1-Benzopyran-2-one, 4-hydroxy-3-(1-phenylpropyl)- [ACD/Index Name]
3-(a-Ethylbenzyl)-4-hydroxycoumarin
435-97-2 [RN]
4-Hydroxy-3-(1-phenylpropyl)-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one [ACD/IUPAC Name]
4-Hydroxy-3-(1-phénylpropyl)-2H-chromén-2-one [French] [ACD/IUPAC Name]
Falithrom [Trade name]
More...

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

3DM685514V [DBID]
BRN 1291115 [DBID]
HSDB 3248 [DBID]
Y513Q74WCG [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 463.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 195.7±21.5 °C
Index of Refraction: 1.638
Molar Refractivity: 79.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 43.85
ACD/KOC (pH 5.5): 263.83
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.55
Polar Surface Area: 47 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 222.1±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) =  3.79
    Log Kow (Exper. database match) =  3.62
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.48E-011  (Modified Grain method)
    MP  (exp database):  179.5 deg C
    Subcooled liquid VP: 3.03E-009 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):  12.92
       log Kow used: 3.62 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32657 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 :   4.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.135E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (exp database)
  Log Kaw used:  -7.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1298
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8270  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7381  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4971
   Biowin6 (MITI Non-Linear Model):   0.4197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3651
 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):  4.04E-007 Pa (3.03E-009 mm Hg)
  Log Koa (Koawin est  ): 11.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43 
       Octanol/air (Koa) model:  0.0556 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.816 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.8588 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.627 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1695
      Log Koc:  3.229 

 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 = 2.087 (BCF = 122.3)
       log Kow used: 3.62 (expkow database)

 Volatilization from Water:
    Henry LC:  4.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.178E+006  hours   (9.077E+004 days)
    Half-Life from Model Lake : 2.376E+007  hours   (9.902E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.128           1.46         1000       
   Water     23.4            360          1000       
   Soil      75.2            720          1000       
   Sediment  1.33            3.24e+003    0          
     Persistence Time: 493 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form