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Search term: MF = 'C_{9}H_{8}ClF_{2}NO_{2}'
ChemSpider 2D Image | 2-Chloro-3,6-difluorophenylalanine | C9H8ClF2NO2

2-Chloro-3,6-difluorophenylalanine

  • Molecular FormulaC9H8ClF2NO2
  • Average mass235.615 Da
  • Monoisotopic mass235.021164 Da
  • ChemSpider ID4184273

More details:

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

1259981-12-8 [RN]
2-Amino-3-(2-Chloro-3,6-difluorophenyl)propanoic acid
2-Amino-3-(2-Chloro-3,6-difluorophenyl)propionic acid [ACD/IUPAC Name]
2-Chlor-3,6-difluorphenylalanin [German] [ACD/IUPAC Name]
2-Chloro-3,6-difluoro-DL-phenylalanine [ACD/IUPAC Name]
2-Chloro-3,6-difluorophenylalanine [ACD/IUPAC Name]
2-Chloro-3,6-difluorophénylalanine [French] [ACD/IUPAC Name]
Phenylalanine, 2-chloro-3,6-difluoro- [ACD/Index Name]
QVYZ1R BG CF FF &&DL Form [WLN]
2-Chloro-3,6-difluoro-DL-phenylalanine (H-DL-Phe(2-Cl,3,6-diF)-OH)
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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: 332.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.7±3.0 kJ/mol
    Flash Point: 154.6±27.9 °C
    Index of Refraction: 1.551
    Molar Refractivity: 50.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): -1.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 63 Å2
    Polarizability: 20.0±0.5 10-24cm3
    Surface Tension: 51.1±3.0 dyne/cm
    Molar Volume: 157.8±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) =  -0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19E-009  (Modified Grain method)
    Subcooled liquid VP: 5.97E-006 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):  385.1
       log Kow used: -0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  661.98 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.983E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -8.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8858
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9722  (months      )
   Biowin4 (Primary Survey Model) :   3.7297  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1766
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3194
 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):  0.000796 Pa (5.97E-006 mm Hg)
  Log Koa (Koawin est  ): 8.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00377 
       Octanol/air (Koa) model:  2.83E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.12 
       Mackay model           :  0.232 
       Octanol/air (Koa) model:  0.00226 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0191 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.207 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  271.1
      Log Koc:  2.433 

 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: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.366E+006  hours   (3.069E+005 days)
    Half-Life from Model Lake : 8.036E+007  hours   (3.348E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00186         6.42         1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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