Found 1 result

Search term: 99199-90-3 (Found by approved synonym)
ChemSpider 2D Image | 6-Fluoro-2-(2-oxiranyl)chromane | C11H11FO2

6-Fluoro-2-(2-oxiranyl)chromane

  • Molecular FormulaC11H11FO2
  • Average mass194.202 Da
  • Monoisotopic mass194.074310 Da
  • ChemSpider ID9833174

More details:

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

2H-1-Benzopyran, 6-fluoro-3,4-dihydro-2-oxiranyl- [ACD/Index Name]
6-Fluor-2-(2-oxiranyl)chroman [German] [ACD/IUPAC Name]
6-Fluoro-2-(2-oxiranyl)chromane [ACD/IUPAC Name]
6-Fluoro-2-(2-oxiranyl)chromane [French] [ACD/IUPAC Name]
6-fluoro-2-(oxiran-2-yl)-3,4-dihydro-2H-1-benzopyran
6-fluoro-2-(oxiran-2-yl)chroman
6-Fluoro-2-(oxiran-2-yl)chromane
6-Fluoro-3,4-dihydro-2-oxiranyl-2H-1-benzopyran
99199-90-3 [RN]
(±)-(R*,R* and R*,S*)-6-Fluoro-3,4-dihydro-2-oxiranyl-2H-1-benzopyran
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 291.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.0±3.0 kJ/mol
    Flash Point: 137.8±23.2 °C
    Index of Refraction: 1.568
    Molar Refractivity: 48.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 31.30
    ACD/KOC (pH 5.5): 409.38
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 31.30
    ACD/KOC (pH 7.4): 409.38
    Polar Surface Area: 22 Å2
    Polarizability: 19.4±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 149.4±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0154  (Modified Grain method)
    Subcooled liquid VP: 0.027 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):  1061
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6217.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.709E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -3.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0396
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7527  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5481  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2573
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1801
 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):  3.6 Pa (0.027 mm Hg)
  Log Koa (Koawin est  ): 5.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E-007 
       Octanol/air (Koa) model:  2.94E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.01E-005 
       Mackay model           :  6.67E-005 
       Octanol/air (Koa) model:  2.35E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.1090 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.838 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.011500 E-17 cm3/molecule-sec
      Half-Life =     0.191 Days (at 7E11 mol/cm3)
      Half-Life =      4.575 Hrs
   Fraction sorbed to airborne particulates (phi): 4.84E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.18
      Log Koc:  1.508 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.315E-003  L/mol-sec
  Ka Half-Life at pH 7:     167.025  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.783 (BCF = 6.067)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      48.31  hours   (2.013 days)
    Half-Life from Model Lake :      643.9  hours   (26.83 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  percent
    Total to Air:                0.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.172           1.23         1000       
   Water     32.7            360          1000       
   Soil      67              720          1000       
   Sediment  0.107           3.24e+003    0          
     Persistence Time: 386 hr

    Click to predict properties on the Chemicalize site


    Advertisement