ChemSpider 2D Image | g-Resorcylic Acid | C7H6O4

g-Resorcylic Acid

  • Molecular FormulaC7H6O4
  • Average mass154.120 Da
  • Monoisotopic mass154.026611 Da
  • ChemSpider ID8974

More details:

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

2,6-Dihydroxybenzoesäure [German] [ACD/IUPAC Name]
2,6-Dihydroxybenzoic acid [ACD/IUPAC Name]
206-134-8 [EINECS]
303-07-1 [RN]
Acide 2,6-dihydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2,6-dihydroxy- [ACD/Index Name]
g-Resorcylic Acid
QVR BQ FQ [WLN]
γ-resorcylic acid
2,6-Resorcylic acid
More...

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

BRN 2209755 [DBID]
CCRIS 4693 [DBID]
D109606_ALDRICH [DBID]
NSC 49172 [DBID]
NSC49172 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 343.7±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 175.8±21.6 °C
Index of Refraction: 1.671
Molar Refractivity: 36.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): -0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 84.3±3.0 dyne/cm
Molar Volume: 98.8±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) =  1.76
    Log Kow (Exper. database match) =  2.20
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.19E-007  (Modified Grain method)
    MP  (exp database):  165 dec deg C
    Subcooled liquid VP: 2.26E-005 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):  3656
       log Kow used: 2.20 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  9560 mg/L ( deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23433 mg/L
    Wat Sol (Exper. database match) =  9560.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-009  atm-m3/mole
   Group Method:   6.89E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.543E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (exp database)
  Log Kaw used:  -7.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0827
   Biowin2 (Non-Linear Model)     :   0.9937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0592  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7125  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7837
   Biowin6 (MITI Non-Linear Model):   0.8651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9768
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00301 Pa (2.26E-005 mm Hg)
  Log Koa (Koawin est  ): 9.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000996 
       Octanol/air (Koa) model:  0.000512 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0347 
       Mackay model           :  0.0738 
       Octanol/air (Koa) model:  0.0393 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0542 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.61
      Log Koc:  1.598 

 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: 2.20 (expkow database)

 Volatilization from Water:
    Henry LC:  1.86E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.908E+005  hours   (1.628E+004 days)
    Half-Life from Model Lake : 4.263E+006  hours   (1.776E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.03            1.28         1000       
   Water     22.7            360          1000       
   Soil      77.2            720          1000       
   Sediment  0.102           3.24e+003    0          
     Persistence Time: 636 hr

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