ChemSpider 2D Image | (2S)-{[(2S)-2-(4-Oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]amino}(phenyl)acetic acid | C18H16N4O4

(2S)-{[(2S)-2-(4-Oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]amino}(phenyl)acetic acid

  • Molecular FormulaC18H16N4O4
  • Average mass352.344 Da
  • Monoisotopic mass352.117157 Da
  • ChemSpider ID1493031

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-{[(2S)-2-(4-Oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]amino}(phenyl)acetic acid [ACD/IUPAC Name]
(2S)-{[(2S)-2-(4-Oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]amino}(phenyl)essigsäure [German] [ACD/IUPAC Name]
Acide (2S)-{[(2S)-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]amino}(phényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-[[(2S)-1-oxo-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propyl]amino]-, (αS)- [ACD/Index Name]
(2S)-{[(2S)-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]amino}(phenyl)ethanoic acid
(2S)-2-[(2S)-2-(4-oxobenzo[d]1,2,3-triazin-3-yl)propanoylamino]-2-phenylaceticacid
(2S)-2-[[(2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]amino]-2-phenylacetic acid
(S)-[(S)-2-(4-Oxo-4H-benzo[d][1,2,3]triazin-3-yl)-propionylamino]-phenyl-acetic acid
[2-(4-Oxo-4H-benzo[d][1,2,3]triazin-3-yl)-propionylamino]-phenyl-acetic acid
958984-62-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000332443 [DBID]
SMR000221717 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.678
    Molar Refractivity: 94.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): -0.62
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 111 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 59.3±7.0 dyne/cm
    Molar Volume: 249.9±7.0 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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.11E-014  (Modified Grain method)
    Subcooled liquid VP: 3.83E-011 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):  190.5
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5671.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.217E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -14.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9907
   Biowin2 (Non-Linear Model)     :   0.9585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7529  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9353  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0144
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3980
 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):  5.11E-009 Pa (3.83E-011 mm Hg)
  Log Koa (Koawin est  ): 16.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  587 
       Octanol/air (Koa) model:  2.84E+003 
   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 =  38.4330 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.340 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  167.5
      Log Koc:  2.224 

 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: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.235E+012  hours   (3.848E+011 days)
    Half-Life from Model Lake : 1.007E+014  hours   (4.198E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.000101        6.68         1000       
   Water     25.8            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.0722          3.24e+003    0          
     Persistence Time: 681 hr

    Click to predict properties on the Chemicalize site


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