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ChemSpider 2D Image | (2S,3S)-2-Hydroxy-3-(3-methoxyphenyl)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoic acid | C15H21NO6

(2S,3S)-2-Hydroxy-3-(3-methoxyphenyl)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoic acid

  • Molecular FormulaC15H21NO6
  • Average mass311.330 Da
  • Monoisotopic mass311.136902 Da
  • ChemSpider ID2043078
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S,3S)-2-Hydroxy-3-(3-methoxyphenyl)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoic acid [ACD/IUPAC Name]
(2S,3S)-2-Hydroxy-3-(3-methoxyphenyl)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propansäure [German] [ACD/IUPAC Name]
Acide (2S,3S)-2-hydroxy-3-(3-méthoxyphényl)-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-3-methoxy-, (αS,βS)- [ACD/Index Name]
(2S,3S)-3-((tert-Butoxycarbonyl)amino)-2-hydroxy-3-(3-methoxyphenyl)propanoic acid
(2S,3S)-3-[(TERT-BUTOXYCARBONYL)AMINO]-2-HYDROXY-3-(3-METHOXYPHENYL)PROPANOIC ACID
[959578-42-8]
1217672-32-6 [RN]
959578-42-8 [RN]
MFCD07363638 [MDL number]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 503.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 258.4±30.1 °C
Index of Refraction: 1.540
Molar Refractivity: 78.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 105 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 250.9±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-010  (Modified Grain method)
    Subcooled liquid VP: 1.62E-008 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):  1238
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65428 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.314E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -13.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8583
   Biowin2 (Non-Linear Model)     :   0.8680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7188  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0309  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3217
   Biowin6 (MITI Non-Linear Model):   0.1882
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1666
 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):  2.16E-006 Pa (1.62E-008 mm Hg)
  Log Koa (Koawin est  ): 14.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39 
       Octanol/air (Koa) model:  142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.8693 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.091E-006  L/mol-sec
  Kb Half-Life at pH 8:    3605.720  years  
  Kb Half-Life at pH 7: 3.606E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.887E+011  hours   (2.87E+010 days)
    Half-Life from Model Lake : 7.513E+012  hours   (3.131E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       1.15e-006       3.21         1000       
   Water     31.9            900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.21e+003 hr




                    

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