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ChemSpider 2D Image | 6,7-Dihydroxy-4-phenylcoumarin | C15H10O4

6,7-Dihydroxy-4-phenylcoumarin

  • Molecular FormulaC15H10O4
  • Average mass254.238 Da
  • Monoisotopic mass254.057907 Da
  • ChemSpider ID4478350

More details:

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

2H-1-Benzopyran-2-one, 6,7-dihydroxy-4-phenyl- [ACD/Index Name]
482-82-6 [RN]
6,7-Dihydroxy-4-phenyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
6,7-Dihydroxy-4-phenyl-2H-chromen-2-one [ACD/IUPAC Name]
6,7-Dihydroxy-4-phényl-2H-chromén-2-one [French] [ACD/IUPAC Name]
6,7-Dihydroxy-4-phenylcoumarin
[482-82-6] [RN]
1-Pyrrolidinecarboxylicacid,3-amino-4-hydroxy-,1,1-dimethylethylester,cis-(9CI)
6,7-dihydroxy-4-phenylchromen-2-one
6,7-Dihydroxy-4-phenyl-chromen-2-one
More...

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

CBDivE_012029 [DBID]
CCRIS 4693 [DBID]
ZINC00186764 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 522.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 205.2±23.6 °C
Index of Refraction: 1.699
Molar Refractivity: 68.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 87.24
ACD/KOC (pH 5.5): 850.77
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 54.37
ACD/KOC (pH 7.4): 530.27
Polar Surface Area: 67 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 68.2±3.0 dyne/cm
Molar Volume: 176.1±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-010  (Modified Grain method)
    Subcooled liquid VP: 1.55E-008 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):  4337
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4458.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.252E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -12.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1604
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9123  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7942  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4917
   Biowin6 (MITI Non-Linear Model):   0.3725
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6460
 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):  2.07E-006 Pa (1.55E-008 mm Hg)
  Log Koa (Koawin est  ): 14.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45 
       Octanol/air (Koa) model:  57.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.7746 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.343 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.509E+004
      Log Koc:  4.179 

 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 = 0.466 (BCF = 2.924)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.77E+011  hours   (1.154E+010 days)
    Half-Life from Model Lake : 3.022E+012  hours   (1.259E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       5.17e-006       0.885        1000       
   Water     29              360          1000       
   Soil      70.9            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 653 hr

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