ChemSpider 2D Image | pretyrosine | C10H13NO5

pretyrosine

  • Molecular FormulaC10H13NO5
  • Average mass227.214 Da
  • Monoisotopic mass227.079376 Da
  • ChemSpider ID388450

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

[1(S)-cis]-a-Amino-1-carboxy-4-hydroxy-2,5-cyclohexadiene-1-propanoic Acid
1-[(2S)-2-Amino-2-carboxyethyl]-4-hydroxy-2,5-cyclohexadien-1-carbonsäure [German] [ACD/IUPAC Name]
1-[(2S)-2-Amino-2-carboxyethyl]-4-hydroxy-2,5-cyclohexadiene-1-carboxylic acid [ACD/IUPAC Name]
2,5-Cyclohexadiene-1-propanoic acid, α-amino-1-carboxy-4-hydroxy-, (αS)- [ACD/Index Name]
Acide 1-[(2S)-2-amino-2-carboxyéthyl]-4-hydroxy-2,5-cyclohexadiène-1-carboxylique [French] [ACD/IUPAC Name]
arogenic acid
L-(8S)-b-(1-Carboxy-4-hydroxy-2,5-cyclohexadien-1-yl)alanine
L-Arogenic acid
pretyrosine
1-[(2S)-2-amino-2-carboxyethyl]-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid
More...

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

C00826 [DBID]
CHEBI:17530 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 510.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.9±6.0 kJ/mol
Flash Point: 262.4±30.1 °C
Index of Refraction: 1.614
Molar Refractivity: 53.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -1.00
ACD/LogD (pH 5.5): -4.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 80.4±3.0 dyne/cm
Molar Volume: 153.5±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) =  -2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-012  (Modified Grain method)
    Subcooled liquid VP: 4.08E-009 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):  4.189e+004
       log Kow used: -2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5454.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.58E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.448E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.57  (KowWin est)
  Log Kaw used:  -16.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9134
   Biowin2 (Non-Linear Model)     :   0.8282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3985  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3103  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6965
   Biowin6 (MITI Non-Linear Model):   0.4178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7909
 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):  5.44E-007 Pa (4.08E-009 mm Hg)
  Log Koa (Koawin est  ): 13.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.51 
       Octanol/air (Koa) model:  21.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.8268 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.07
      Log Koc:  1.148 

 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: -2.57 (estimated)

 Volatilization from Water:
    Henry LC:  7.58E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.164E+015  hours   (4.851E+013 days)
    Half-Life from Model Lake :  1.27E+016  hours   (5.292E+014 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       1.32e-008       1.42         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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