ChemSpider 2D Image | 6-Fluoro-4-chromanamine | C9H10FNO

6-Fluoro-4-chromanamine

  • Molecular FormulaC9H10FNO
  • Average mass167.180 Da
  • Monoisotopic mass167.074646 Da
  • ChemSpider ID17365019

More details:

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

2H-1-Benzopyran-4-amine, 6-fluoro-3,4-dihydro- [ACD/Index Name]
6-Fluor-3,4-dihydro-2H-chromen-4-amin
6-Fluor-4-chromanamin [German] [ACD/IUPAC Name]
6-Fluoro-4-chromanamine [ACD/IUPAC Name]
6-Fluoro-4-chromanamine [French] [ACD/IUPAC Name]
6-fluorochroman-4-amine
(R)-6-fluorochroman-4-amine
(S)-6-fluorochroman-4-amine
[238764-22-2] [RN]
1018978-85-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD07371532 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 229.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.6±3.0 kJ/mol
    Flash Point: 92.8±27.3 °C
    Index of Refraction: 1.539
    Molar Refractivity: 43.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.48
    ACD/LogD (pH 5.5): -1.81
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.53
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.05
    Polar Surface Area: 35 Å2
    Polarizability: 17.3±0.5 10-24cm3
    Surface Tension: 42.5±3.0 dyne/cm
    Molar Volume: 139.1±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0188  (Modified Grain method)
    Subcooled liquid VP: 0.0328 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):  1.068e+005
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9007e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.26E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.872E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -4.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4744
   Biowin2 (Non-Linear Model)     :   0.1565
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8455  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3374
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3350
 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):  4.37 Pa (0.0328 mm Hg)
  Log Koa (Koawin est  ): 5.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86E-007 
       Octanol/air (Koa) model:  6.04E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.48E-005 
       Mackay model           :  5.49E-005 
       Octanol/air (Koa) model:  4.83E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.3656 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.689 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): 3.98E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122
      Log Koc:  2.086 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  8.26E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      917.8  hours   (38.24 days)
    Half-Life from Model Lake : 1.012E+004  hours   (421.7 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.154           1.06         1000       
   Water     44.9            360          1000       
   Soil      54.9            720          1000       
   Sediment  0.0885          3.24e+003    0          
     Persistence Time: 349 hr

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