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Search term: MF = 'C_{23}H_{20}N_{2}O_{5}'
ChemSpider 2D Image | N-[2-(Benzoylamino)benzoyl]tyrosine | C23H20N2O5

N-[2-(Benzoylamino)benzoyl]tyrosine

  • Molecular FormulaC23H20N2O5
  • Average mass404.415 Da
  • Monoisotopic mass404.137207 Da
  • ChemSpider ID2157765

More details:

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

N-[2-(Benzoylamino)benzoyl]tyrosin [German] [ACD/IUPAC Name]
N-[2-(Benzoylamino)benzoyl]tyrosine [ACD/IUPAC Name]
N-[2-(Benzoylamino)benzoyl]tyrosine [French] [ACD/IUPAC Name]
Tyrosine, N-[2-(benzoylamino)benzoyl]- [ACD/Index Name]
1396993-81-9 [RN]
2-(2-Benzoylamino-benzoylamino)-3-(4-hydroxy-phenyl)-propionic acid
2-[(2-benzamidobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
2-[(2-BENZAMIDOPHENYL)FORMAMIDO]-3-(4-HYDROXYPHENYL)PROPANOIC ACID
3-(4-hydroxyphenyl)-2-{[2-(phenylcarbonylamino)phenyl]carbonylamino}propanoic cid
6054-83-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0043288.P001 [DBID]
CBMicro_043246 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 617.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.3±3.0 kJ/mol
    Flash Point: 327.4±31.5 °C
    Index of Refraction: 1.679
    Molar Refractivity: 111.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 0.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.22
    ACD/LogD (pH 7.4): -0.80
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 116 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 66.9±3.0 dyne/cm
    Molar Volume: 295.8±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  703.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-018  (Modified Grain method)
    Subcooled liquid VP: 6E-015 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):  12.87
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  242.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.679E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -18.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3466
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5652  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0367  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0081
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3422
 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):  8E-013 Pa (6E-015 mm Hg)
  Log Koa (Koawin est  ): 22.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.75E+006 
       Octanol/air (Koa) model:  5.6E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.3458 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.878 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1764
      Log Koc:  3.247 

 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: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.074E+017  hours   (1.698E+016 days)
    Half-Life from Model Lake : 4.445E+018  hours   (1.852E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       7.59e-006       3.76         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.72            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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