ChemSpider 2D Image | Bentiromide | C23H20N2O5

Bentiromide

  • Molecular FormulaC23H20N2O5
  • Average mass404.415 Da
  • Monoisotopic mass404.137207 Da
  • ChemSpider ID5329364

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(S)-4-((2-(Benzoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl)amino)benzoic acid
(S)-4-[[2-(Benzoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl]amino]benzoic Acid
(S)-p-(a-Benzamido-p-hydroxyhydrocinnamamido)benzoic Acid
(S)-p-(α-Benzamido-p-hydroxyhydrocinnamamido)benzoic acid
253-349-8 [EINECS]
37106-97-1 [RN]
4-[(2S)-3-(4-hydroxyphenyl)-2-(phenylformamido)propanamido]benzoic acid
4-[(N-Benzoyl-L-tyrosyl)amino]benzoesäure [German] [ACD/IUPAC Name]
4-[(N-Benzoyl-L-tyrosyl)amino]benzoic acid [ACD/IUPAC Name]
41748-47-4 [RN]
More...

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

239IF5W61J [DBID]
4424 [DBID]
E 2663 [DBID]
2910938 [DBID]
BRN 2910938 [DBID]
E-2663 [DBID]
  • Miscellaneous

    • Safety:

      V04CK03 Wikidata Q793082

    • Chemical Class:

      The dipeptide obtained by condensation of <element>N</element>-benzoyl-<stereo>L</stereo>-tyrosine with 4-aminobenzoic acid. Used as a noninvasive screening test for exocrine pancreatic insufficiency and to monitor the adequacy of supplemental pancreatic therapy, it is given by mouth: the amount of 4-aminobenzoic acid and its metabolites excreted in the urine is taken as a measure of the chymotryp sin-secreting activity of the pancreas. ChEBI CHEBI:31263
      The dipeptide obtained by condensation of N-benzoyl-L-tyrosine with 4-aminobenzoic acid. Used as a noninvasive screening test for exocrine pancreatic insufficiency ; and to monitor the adequacy of sup plemental pancreatic therapy, it is given by mouth: the amount of 4-aminobenzoic acid and its metabolites excreted in the urine is taken as a measure of the chymotrypsin-secreting activity of the panc reas. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31263
      The dipeptide obtained by condensation of N-benzoyl-L-tyrosine with 4-aminobenzoic acid. Used as a noninvasive screening test for exocrine pancreatic insufficiency and to monitor the adequacy of suppl emental pancreatic therapy, it is given by mouth: the amount of 4-aminobenzoic acid and its metabolites excreted in the urine is taken as a measure of the chymotrypsin-secreting activity of the pancre as. ChEBI CHEBI:31263

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

Density: 1.4±0.1 g/cm3
Boiling Point: 797.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.6±3.0 kJ/mol
Flash Point: 435.9±32.9 °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: 3.46
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 8.90
ACD/KOC (pH 5.5): 72.43
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.90
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) =  3.00

 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):  2.76E-017  (Modified Grain method)
    MP  (exp database):  241 deg C
    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):  30.1
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.932 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]:  4.879E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -18.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4507
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2884  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6589  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2039
   Biowin6 (MITI Non-Linear Model):   0.0428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2634
 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  ): 21.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.75E+006 
       Octanol/air (Koa) model:  2.08E+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 =  64.1183 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.002 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    :  4231
      Log Koc:  3.626 

 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: 3.00 (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:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       4            1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.292           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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