ChemSpider 2D Image | Methyl (3R)-3-amino-3-(2,6-difluorophenyl)propanoate | C10H11F2NO2

Methyl (3R)-3-amino-3-(2,6-difluorophenyl)propanoate

  • Molecular FormulaC10H11F2NO2
  • Average mass215.197 Da
  • Monoisotopic mass215.075790 Da
  • ChemSpider ID5520183

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-3-Amino-3-(2,6-difluorophényl)propanoate de méthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-amino-2,6-difluoro-, methyl ester, (βR)- [ACD/Index Name]
Methyl (3R)-3-amino-3-(2,6-difluorophenyl)propanoate [ACD/IUPAC Name]
Methyl-(3R)-3-amino-3-(2,6-difluorphenyl)propanoat [German] [ACD/IUPAC Name]
1213656-82-6 [RN]
MFCD08056856 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 270.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.9±3.0 kJ/mol
    Flash Point: 117.5±27.3 °C
    Index of Refraction: 1.499
    Molar Refractivity: 50.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.47
    ACD/LogD (pH 5.5): -0.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.69
    ACD/LogD (pH 7.4): 1.23
    ACD/BCF (pH 7.4): 4.74
    ACD/KOC (pH 7.4): 99.05
    Polar Surface Area: 52 Å2
    Polarizability: 20.0±0.5 10-24cm3
    Surface Tension: 39.5±3.0 dyne/cm
    Molar Volume: 171.6±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00714  (Modified Grain method)
    Subcooled liquid VP: 0.0142 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):  2.241e+004
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24824 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.022E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -6.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6469
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0744  (months      )
   Biowin4 (Primary Survey Model) :   3.8364  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5484
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8784
 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):  1.89 Pa (0.0142 mm Hg)
  Log Koa (Koawin est  ): 8.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-006 
       Octanol/air (Koa) model:  6.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.72E-005 
       Mackay model           :  0.000127 
       Octanol/air (Koa) model:  0.0049 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.4470 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.705 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  877.2
      Log Koc:  2.943 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.784E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.231  years  
  Kb Half-Life at pH 7:      12.311  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.400 (BCF = 2.511)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.266E+005  hours   (1.361E+004 days)
    Half-Life from Model Lake : 3.563E+006  hours   (1.484E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.0229          5.41         1000       
   Water     36.7            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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