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Search term: QJMCKEPOKRERLN (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Didox | C7H7NO4

Didox

  • Molecular FormulaC7H7NO4
  • Average mass169.135 Da
  • Monoisotopic mass169.037506 Da
  • ChemSpider ID2937

More details:

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

3,4-dihydroxybenzohydroxamic acid
3,4-Dihydroxyphenylhydroxamic acid
69839-83-4 [RN]
Benzamide, N,3,4-trihydroxy- [ACD/Index Name]
Didox
MFCD01667810 [MDL number]
N,3,4-tridhydroxy-benzamide
N,3,4-Trihydroxybenzamid [German] [ACD/IUPAC Name]
N,3,4-Trihydroxybenzamide [ACD/IUPAC Name]
N,3,4-Trihydroxybenzamide [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2096682 [DBID]
CCRIS 7909 [DBID]
L106XFV0RQ [DBID]
NSC 324360 [DBID]
NSC-324360 [DBID]
VF 147 [DBID]
AIDS088319 [DBID]
AIDS-088319 [DBID]
NCI60_002815 [DBID]
NSC324360 [DBID]
More...

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.677
    Molar Refractivity: 40.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.32
    ACD/LogD (pH 5.5): -0.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 16.79
    ACD/LogD (pH 7.4): -0.36
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.88
    Polar Surface Area: 90 Å2
    Polarizability: 16.1±0.5 10-24cm3
    Surface Tension: 85.6±3.0 dyne/cm
    Molar Volume: 107.6±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) =  -0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-009  (Modified Grain method)
    Subcooled liquid VP: 6.26E-008 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):  4.664e+005
       log Kow used: -0.35 (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 :   4.80E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.685E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.35  (KowWin est)
  Log Kaw used:  -17.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8986
   Biowin2 (Non-Linear Model)     :   0.9186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9382  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3621
   Biowin6 (MITI Non-Linear Model):   0.2651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7112
 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):  8.35E-006 Pa (6.26E-008 mm Hg)
  Log Koa (Koawin est  ): 17.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.359 
       Octanol/air (Koa) model:  5.58E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6951 E-12 cm3/molecule-sec
      Half-Life =     0.401 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.808 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  266.8
      Log Koc:  2.426 

 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: -0.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.586E+016  hours   (6.61E+014 days)
    Half-Life from Model Lake : 1.731E+017  hours   (7.211E+015 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       2.02e-011       9.62         1000       
   Water     38.8            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

    Click to predict properties on the Chemicalize site


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