ChemSpider 2D Image | Bendazac | C16H14N2O3

Bendazac

  • Molecular FormulaC16H14N2O3
  • Average mass282.294 Da
  • Monoisotopic mass282.100433 Da
  • ChemSpider ID2223

More details:

Featured data source
The Merck Index Online

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

((1-(phenylmethyl)-1h-indazol-3-yl)oxy)acetic acid
(1-Benzyl-1H-indazol-3-yloxy)-acetic acid
[(1-Benzyl-1H-indazol-3-yl)oxy]acetic acid [ACD/IUPAC Name]
[(1-Benzyl-1H-indazol-3-yl)oxy]essigsäure [German] [ACD/IUPAC Name]
[[1-(Phenylmethyl)-1H-indazol-3-yl]oxy]acetic Acid
2-[(1-benzyl-1H-indazol-3-yl)oxy]acetic acid
20187-55-7 [RN]
243-569-2 [EINECS]
Acetic acid, [[1-(phenylmethyl)-1H-indazol-3-yl]oxy]-
Acetic acid, 2-[[1-(phenylmethyl)-1H-indazol-3-yl]oxy]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2654 [DBID]
G4AG71204O [DBID]
AF 983 [DBID]
BRN 0893958 [DBID]
D01594 [DBID]
OR-2755 [DBID]
UNII:G4AG71204O [DBID]
UNII-G4AG71204O [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A monocarboxylic acid that is glycolic acid in which the hydrogen attached to the 2-hydroxy group is replaced by a 1-benzyl-1<element>H</element>-indazol-3-yl group. Although it has anti-inflammatory, antinecrotic, choleretic and antilipidaemic properties and has been used for the treatment of various inflammatory skin disorders, its principal effect is to inhibit the denaturation of proteins. Its lysine salt is used in the management of cataracts. ChEBI CHEBI:31257
      A monocarboxylic acid that is glycolic acid in which the hydrogen attached to the 2-hydroxy group is replaced by a 1-benzyl-1H-indazol-3-yl group. Although it has anti-inflammatory, antinecrotic, chol eretic and antilipidaemic properties and has been used for the treatment of various inflammatory skin disorders, its principal effect is to inhibit the denaturation of proteins. Its lysine salt is use d in the management of cataracts. ChEBI CHEBI:31257
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 508.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 261.1±25.9 °C
Index of Refraction: 1.630
Molar Refractivity: 78.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.67
ACD/LogD (pH 7.4): -0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 51.3±7.0 dyne/cm
Molar Volume: 221.2±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-008  (Modified Grain method)
    MP  (exp database):  160 deg C
    Subcooled liquid VP: 3.61E-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):  61.04
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.998 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 :   1.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.067E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -10.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9458
   Biowin2 (Non-Linear Model)     :   0.9756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9038  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9080  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3164
   Biowin6 (MITI Non-Linear Model):   0.1442
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5788
 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):  4.81E-005 Pa (3.61E-007 mm Hg)
  Log Koa (Koawin est  ): 13.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0623 
       Octanol/air (Koa) model:  5.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.692 
       Mackay model           :  0.833 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.5721 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.763 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  509.8
      Log Koc:  2.707 

 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: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.097E+008  hours   (2.124E+007 days)
    Half-Life from Model Lake :  5.56E+009  hours   (2.317E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       7.94e-005       1.22         1000       
   Water     16.4            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.469           3.24e+003    0          
     Persistence Time: 780 hr

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