ChemSpider 2D Image | N-[(4-Oxo-1,2,3-benzotriazin-3(4H)-yl)acetyl]glycine | C11H10N4O4

N-[(4-Oxo-1,2,3-benzotriazin-3(4H)-yl)acetyl]glycine

  • Molecular FormulaC11H10N4O4
  • Average mass262.221 Da
  • Monoisotopic mass262.070190 Da
  • ChemSpider ID1493188

More details:

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

Glycine, N-[2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)acetyl]- [ACD/Index Name]
N-[(4-Oxo-1,2,3-benzotriazin-3(4H)-yl)acetyl]glycin [German] [ACD/IUPAC Name]
N-[(4-Oxo-1,2,3-benzotriazin-3(4H)-yl)acetyl]glycine [ACD/IUPAC Name]
N-[2-(4-Oxo-1,2,3-benzotriazin-3(4H)-yl)acétyl]glycine [French] [ACD/IUPAC Name]
[2-(4-OXO-1,2,3-BENZOTRIAZIN-3-YL)ACETAMIDO]ACETIC ACID
[2-(4-Oxo-4H-benzo[d][1,2,3]triazin-3-yl)-acetylamino]-acetic acid
{[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)acetyl]amino}acetic acid
109827-41-0 [RN]
2-(2-(4-Oxobenzo[d][1,2,3]triazin-3(4H)-yl)acetamido)acetic acid
2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]acetic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.703
    Molar Refractivity: 64.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.35
    ACD/LogD (pH 5.5): -2.56
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.82
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 111 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 71.8±7.0 dyne/cm
    Molar Volume: 166.8±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) =  -0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-011  (Modified Grain method)
    Subcooled liquid VP: 5E-009 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):  1779
       log Kow used: -0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.730E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.30  (KowWin est)
  Log Kaw used:  -13.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9055
   Biowin2 (Non-Linear Model)     :   0.9321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9301  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0604  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3715
   Biowin6 (MITI Non-Linear Model):   0.1565
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1252
 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):  6.67E-007 Pa (5E-009 mm Hg)
  Log Koa (Koawin est  ): 13.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.5 
       Octanol/air (Koa) model:  2.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0898 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.541E+011  hours   (3.559E+010 days)
    Half-Life from Model Lake : 9.318E+012  hours   (3.882E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.95e-006       9.48         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr

    Click to predict properties on the Chemicalize site


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