ChemSpider 2D Image | 3-Chlorotyrosine | C9H10ClNO3

3-Chlorotyrosine

  • Molecular FormulaC9H10ClNO3
  • Average mass215.634 Da
  • Monoisotopic mass215.034927 Da
  • ChemSpider ID106510

More details:

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

3-Chlorotyrosine [ACD/IUPAC Name]
3-Chlorotyrosine [French] [ACD/IUPAC Name]
3-CHLOROTYROSINE, DL-
3-Chlortyrosin [German] [ACD/IUPAC Name]
7423-93-0 [RN]
DL-3-chlorotyrosine
Tyrosine, 3-chloro- [ACD/Index Name]
(2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid
(S)-2-Amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid
231-050-3 [EINECS]
More...

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

UNII:WK019939LW [DBID]
WK019939LW [DBID]
MFCD00045865 [DBID]
NSC334318 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 388.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 188.8±27.9 °C
Index of Refraction: 1.625
Molar Refractivity: 52.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): -1.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 84 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 66.9±3.0 dyne/cm
Molar Volume: 147.8±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) =  -1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-009  (Modified Grain method)
    Subcooled liquid VP: 1.46E-006 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):  1.059e+004
       log Kow used: -1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22831 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.385E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.12  (KowWin est)
  Log Kaw used:  -12.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8595
   Biowin2 (Non-Linear Model)     :   0.7631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8866  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7713  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2738
   Biowin6 (MITI Non-Linear Model):   0.0799
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3047
 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):  0.000195 Pa (1.46E-006 mm Hg)
  Log Koa (Koawin est  ): 11.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  0.049 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.358 
       Mackay model           :  0.552 
       Octanol/air (Koa) model:  0.797 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.3075 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.502 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  160.6
      Log Koc:  2.206 

 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: -1.12 (estimated)

 Volatilization from Water:
    Henry LC:  9.29E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.255E+010  hours   (3.856E+009 days)
    Half-Life from Model Lake :  1.01E+012  hours   (4.207E+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       4.91e-007       5            1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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