ChemSpider 2D Image | MARINA BLUE | C10H6F2O3

MARINA BLUE

  • Molecular FormulaC10H6F2O3
  • Average mass212.150 Da
  • Monoisotopic mass212.028503 Da
  • ChemSpider ID8352212

More details:

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

215868-23-8 [RN]
2H-1-Benzopyran-2-one, 6,8-difluoro-7-hydroxy-4-methyl- [ACD/Index Name]
6,8-Difluor-7-hydroxy-4-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
6,8-Difluoro-7-hydroxy-4-methyl-2H-chromen-2-one [ACD/IUPAC Name]
6,8-Difluoro-7-hydroxy-4-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
6,8-difluoro-7-hydroxy-4-methylcoumarin
MARINA BLUE
pacific blue
6,8-difluoro-4-methylumbelliferone
6,8-difluoro-7-hydroxy-4-methyl-chromen-2-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 332.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 59.8±3.0 kJ/mol
    Flash Point: 154.8±27.9 °C
    Index of Refraction: 1.567
    Molar Refractivity: 46.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 2.18
    ACD/BCF (pH 5.5): 22.66
    ACD/KOC (pH 5.5): 267.20
    ACD/LogD (pH 7.4): 0.60
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.05
    Polar Surface Area: 47 Å2
    Polarizability: 18.4±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 141.9±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-005  (Modified Grain method)
    Subcooled liquid VP: 7.14E-005 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):  2929
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10210 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.001E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -7.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6834
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1130  (months      )
   Biowin4 (Primary Survey Model) :   3.8372  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5385
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8401
 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):  0.00952 Pa (7.14E-005 mm Hg)
  Log Koa (Koawin est  ): 9.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000315 
       Octanol/air (Koa) model:  0.000372 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0113 
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  0.0289 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.1455 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.993 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1092
      Log Koc:  3.038 

 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 = 0.425 (BCF = 2.662)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.538E+005  hours   (2.307E+004 days)
    Half-Life from Model Lake : 6.041E+006  hours   (2.517E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.00978         1.61         1000       
   Water     24.5            1.44e+003    1000       
   Soil      75.4            2.88e+003    1000       
   Sediment  0.0946          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

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