ChemSpider 2D Image | MFCD00426877 | C14H12N4O2

MFCD00426877

  • Molecular FormulaC14H12N4O2
  • Average mass268.271 Da
  • Monoisotopic mass268.096039 Da
  • ChemSpider ID590168

More details:

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

2-((1H-1,2,3-BENZOTRIAZOL-1-YLMETHYL)AMINO)BENZOIC ACID
2-[(1H-Benzotriazol-1-ylmethyl)amino]benzoesäure [German] [ACD/IUPAC Name]
2-[(1H-Benzotriazol-1-ylmethyl)amino]benzoic acid [ACD/IUPAC Name]
Acide 2-[(1H-benzotriazol-1-ylméthyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(1H-1,2,3-benzotriazol-1-ylmethyl)amino]- [ACD/Index Name]
MFCD00426877
2-(benzotriazol-1-ylmethylamino)benzoic acid
2-[(Benzotriazol-1-ylmethyl)-amino]-benzoic acid
2-[(benzotriazolylmethyl)amino]benzoic acid
62001-41-6 [RN]

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

TimTec1_005163 [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: 556.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.2±3.0 kJ/mol
    Flash Point: 290.3±25.9 °C
    Index of Refraction: 1.701
    Molar Refractivity: 74.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 4.29
    ACD/KOC (pH 5.5): 35.75
    ACD/LogD (pH 7.4): 0.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.36
    Polar Surface Area: 80 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 60.4±7.0 dyne/cm
    Molar Volume: 192.0±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-009  (Modified Grain method)
    Subcooled liquid VP: 2.96E-007 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):  72.94
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  222.67 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 :   3.57E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.444E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -12.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5629
   Biowin2 (Non-Linear Model)     :   0.4291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5592  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3600  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2485
   Biowin6 (MITI Non-Linear Model):   0.0685
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0864
 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):  3.95E-005 Pa (2.96E-007 mm Hg)
  Log Koa (Koawin est  ): 15.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.076 
       Octanol/air (Koa) model:  1.11E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.733 
       Mackay model           :  0.859 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0012 E-12 cm3/molecule-sec
      Half-Life =     0.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.936 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.796 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1437
      Log Koc:  3.157 

 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: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.686E+011  hours   (1.119E+010 days)
    Half-Life from Model Lake :  2.93E+012  hours   (1.221E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       1.36e-007       9.87         1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.211           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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