ChemSpider 2D Image | Benzohydroxamic acid | C7H7NO2

Benzohydroxamic acid

  • Molecular FormulaC7H7NO2
  • Average mass137.136 Da
  • Monoisotopic mass137.047684 Da
  • ChemSpider ID9891

More details:






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

251-153-7 [EINECS]
32685-16-8 [RN]
495-18-1 [RN]
Benzamide, N-hydroxy- [ACD/Index Name]
benzhydroxamic acid
Benzohydroxamic acid [ISO]
N-Hydroxybenzamid [German] [ACD/IUPAC Name]
N-Hydroxybenzamide [ACD/IUPAC Name]
N-Hydroxybenzamide [French] [ACD/IUPAC Name]
N-Hydroxy-benzamide
More...

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

12104_FLUKA [DBID]
412260_ALDRICH [DBID]
AI3-15939 [DBID]
AIDS009172 [DBID]
AIDS-009172 [DBID]
BRN 0080052 [DBID]
CCRIS 6046 [DBID]
Enamine_005424 [DBID]
NCGC00091044-01 [DBID]
NSC 147248 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.578
Molar Refractivity: 36.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.26
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.27
ACD/KOC (pH 5.5): 41.26
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.23
ACD/KOC (pH 7.4): 40.00
Polar Surface Area: 49 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 110.8±3.0 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) =  0.61
    Log Kow (Exper. database match) =  0.26
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-007  (Modified Grain method)
    MP  (exp database):  128 deg C
    Subcooled liquid VP: 6.65E-006 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):  5.161e+004
       log Kow used: 0.26 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71346 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.175E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (exp database)
  Log Kaw used:  -9.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8103
   Biowin2 (Non-Linear Model)     :   0.9459
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9181  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3452
   Biowin6 (MITI Non-Linear Model):   0.3031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  0.000887 Pa (6.65E-006 mm Hg)
  Log Koa (Koawin est  ): 10.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00338 
       Octanol/air (Koa) model:  0.00246 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.109 
       Mackay model           :  0.213 
       Octanol/air (Koa) model:  0.164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2775 E-12 cm3/molecule-sec
      Half-Life =     1.470 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  99.63
      Log Koc:  1.998 

 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: 0.26 (expkow database)

 Volatilization from Water:
    Henry LC:  4.44E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.544E+008  hours   (6.434E+006 days)
    Half-Life from Model Lake : 1.685E+009  hours   (7.019E+007 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       0.000123        35.3         1000       
   Water     38.1            360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 585 hr




                    

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