ChemSpider 2D Image | (3S)-3-Amino-3-(2,3-dimethoxyphenyl)propanoic acid | C11H15NO4

(3S)-3-Amino-3-(2,3-dimethoxyphenyl)propanoic acid

  • Molecular FormulaC11H15NO4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5315535
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3S)-3-Amino-3-(2,3-dimethoxyphenyl)propanoic acid [ACD/IUPAC Name]
(3S)-3-Amino-3-(2,3-dimethoxyphenyl)propansäure [German] [ACD/IUPAC Name]
Acide (3S)-3-amino-3-(2,3-diméthoxyphényl)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-amino-2,3-dimethoxy-, (βS)- [ACD/Index Name]
(S)-3-Amino-3-(2,3-dimethoxyphenyl)propanoic acid
(S)-3-Amino-3-(2,3-dimethoxyphenyl)propanoicacid
(S)-3-Amino-3-(2,3-dimethoxyphenyl)propionic acid
(S)-3-Amino-3-(2,3-dimethoxy-phenyl)-propionic acid
(S)-3-Amino-3-(2,3-dimethoxyphenyl)propionicacid
(S)-3-Amino-3-(2,3-dimethoxy-phenyl)-propionicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00265992 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  -2.81
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  439.88  (Adapted Stein & Brown method)
        Melting Pt (deg C):  298.18  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.87E-010  (Modified Grain method)
        Subcooled liquid VP: 8.76E-007 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):  6.948e+004
           log Kow used: -2.81 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  64368 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines-acid
           Benzyl Amines-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.11E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.357E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -2.81  (KowWin est)
      Log Kaw used:  -12.064  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.254
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1307
       Biowin2 (Non-Linear Model)     :   0.9977
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9742  (weeks       )
       Biowin4 (Primary Survey Model) :   4.1059  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7121
       Biowin6 (MITI Non-Linear Model):   0.6479
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.1698
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.000117 Pa (8.76E-007 mm Hg)
      Log Koa (Koawin est  ): 9.254
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0257 
           Octanol/air (Koa) model:  0.000441 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.481 
           Mackay model           :  0.673 
           Octanol/air (Koa) model:  0.034 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  90.3631 E-12 cm3/molecule-sec
          Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.420 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.577 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  31.67
          Log Koc:  1.501 
    
     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: -2.81 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.165E+010  hours   (1.735E+009 days)
        Half-Life from Model Lake : 4.543E+011  hours   (1.893E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  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       1.63e-006       2.84         1000       
       Water     39              360          1000       
       Soil      60.9            720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

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