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Search term: 501-97-3 (Found by approved synonym)

ChemSpider 2D Image | Desaminotyrosine | C9H10O3

Desaminotyrosine

  • Molecular FormulaC9H10O3
  • Average mass166.174 Da
  • Monoisotopic mass166.062988 Da
  • ChemSpider ID9965

More details:






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

Desaminotyrosine
207-931-3 [EINECS]
3-(4-Hydroxyphenyl)propanoic acid [ACD/IUPAC Name]
3-(4-Hydroxyphenyl)propansäure [German] [ACD/IUPAC Name]
3-(4-Hydroxyphenyl)propionic acid
3-(4-Hydroxyphenyl)-propionic acid
3-(para-Hydroxyphenyl)propionic acid
3-(p-hydroxyphenyl)propionic acid
4-hydroxy-benzenepropanoic acid
501-97-3 [RN]
More...

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

56190_FLUKA [DBID]
AI3-31909 [DBID]
BRN 2209841 [DBID]
C01744 [DBID]
CCRIS 4693 [DBID]
CHEBI:32980 [DBID]
H52406_ALDRICH [DBID]
MFCD00002778 [DBID]
NSC 40949 [DBID]
NSC40949 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow Powder Novochemy [NC-13217]
    • Safety:

      20/21/22 Novochemy [NC-13217]
      20/21/36/37/39 Novochemy [NC-13217]
      26-37 Alfa Aesar A14567
      26-37-60 Alfa Aesar A14567
      36/37/38 Alfa Aesar A14567
      GHS07 Biosynth Q-200486
      GHS07; GHS09 Novochemy [NC-13217]
      H315; H319; H335 Biosynth Q-200486
      H315-H319-H335 Alfa Aesar A14567
      H332; H403 Novochemy [NC-13217]
      IRRITANT Matrix Scientific 075263
      Irritant SynQuest 2729-1-X5, 68027
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200486
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A14567
      P332+P313; P305+P351+P338 Novochemy [NC-13217]
      R52/53 Novochemy [NC-13217]
      Warning Alfa Aesar A14567
      Warning Biosynth Q-200486
      Warning Novochemy [NC-13217]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A14567
      Xi Abblis Chemicals AB1004196
    • Target Organs:

      Others TargetMol T2862
    • Chemical Class:

      A hydroxy monocarboxylic acid consisting of propionic acid having a 4-hydroxyphenyl group at the 3-position. ChEBI CHEBI:32980
    • Bio Activity:

      Others TargetMol T2862
  • Gas Chromatography
    • Retention Index (Kovats):

      1569 (estimated with error: 89) NIST Spectra mainlib_352429, replib_6283, replib_235323
    • Retention Index (Linear):

      1653.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 501973; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 352.4±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 181.1±17.4 °C
Index of Refraction: 1.580
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.08
ACD/LogD (pH 7.4): -1.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 131.8±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) =  1.81
    Log Kow (Exper. database match) =  1.16
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-005  (Modified Grain method)
    MP  (exp database):  130.8 deg C
    BP  (exp database):  208-210 @ 14 mm Hg deg C
    Subcooled liquid VP: 0.000146 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):  6.182e+004
       log Kow used: 1.16 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64709 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-012  atm-m3/mole
   Group Method:   1.07E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.492E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (exp database)
  Log Kaw used:  -9.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9116
   Biowin2 (Non-Linear Model)     :   0.9415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1781  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9647  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4897
   Biowin6 (MITI Non-Linear Model):   0.5341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6261
 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):  0.0195 Pa (0.000146 mm Hg)
  Log Koa (Koawin est  ): 10.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000154 
       Octanol/air (Koa) model:  0.0142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00554 
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  0.532 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.2736 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.966 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  78.21
      Log Koc:  1.893 

 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: 1.16 (expkow database)

 Volatilization from Water:
    Henry LC:  1.07E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.054E+008  hours   (2.939E+007 days)
    Half-Life from Model Lake : 7.695E+009  hours   (3.206E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.38e-005       5.93         1000       
   Water     33.1            360          1000       
   Soil      66.8            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 620 hr




                    

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