ChemSpider 2D Image | Bendazac | C16H14N2O3

Bendazac

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

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Featured data source



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

(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
20187-55-7 [RN]
243-569-2 [EINECS]
2654
Acetic acid, [[1-(phenylmethyl)-1H-indazol-3-yl]oxy]-
Acetic acid, 2-[[1-(phenylmethyl)-1H-indazol-3-yl]oxy]- [ACD/Index Name]
Acide [(1-benzyl-1H-indazol-3-yl)oxy]acétique [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF 983 [DBID]
BRN 0893958 [DBID]
D01594 [DBID]
OR-2755 [DBID]
UNII-G4AG71204O [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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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