ChemSpider 2D Image | Salicylhydroxamic Acid | C7H7NO3

Salicylhydroxamic Acid

  • Molecular FormulaC7H7NO3
  • Average mass153.135 Da
  • Monoisotopic mass153.042587 Da
  • ChemSpider ID60011

More details:

Featured data source
The Merck Index Online

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

201-934-3 [EINECS]
2-Hydroxybenzohydroxamic acid
89-73-6 [RN]
8Q07182D0T
Benzamide, N,2-dihydroxy- [ACD/Index Name]
MFCD00002110 [MDL number]
N,2-Dihydroxybenzamid [German] [ACD/IUPAC Name]
N,2-Dihydroxybenzamide [ACD/IUPAC Name]
N,2-Dihydroxybenzamide [French] [ACD/IUPAC Name]
Salicylhydroxamic Acid [Wiki]
More...

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

AIDS022757 [DBID]
AIDS-022757 [DBID]
C11343 [DBID]
MLS000069410 [DBID]
NSC 193440 [DBID]
NSC 5088 [DBID]
NSC193440 [DBID]
NSC5088 [DBID]
S607_ALDRICH [DBID]
SMR000059099 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.626
Molar Refractivity: 38.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.53
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.99
ACD/KOC (pH 5.5): 56.94
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.69
ACD/KOC (pH 7.4): 48.32
Polar Surface Area: 70 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 66.9±3.0 dyne/cm
Molar Volume: 109.2±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-008  (Modified Grain method)
    MP  (exp database):  168 deg C
    Subcooled liquid VP: 6.58E-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):  4.66e+004
       log Kow used: 0.91 (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:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.513E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -10.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7905
   Biowin2 (Non-Linear Model)     :   0.8510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9171  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6665  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3537
   Biowin6 (MITI Non-Linear Model):   0.2837
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5351
 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):  8.77E-005 Pa (6.58E-007 mm Hg)
  Log Koa (Koawin est  ): 11.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0342 
       Octanol/air (Koa) model:  0.0839 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.553 
       Mackay model           :  0.732 
       Octanol/air (Koa) model:  0.87 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0209 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.642 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  164.7
      Log Koc:  2.217 

 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: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.247E+009  hours   (5.196E+007 days)
    Half-Life from Model Lake :  1.36E+010  hours   (5.668E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       4.51e-005       7.13         1000       
   Water     35.3            360          1000       
   Soil      64.7            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 604 hr

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