ChemSpider 2D Image | Isophthalic acid | C8H6O4

Isophthalic acid

  • Molecular FormulaC8H6O4
  • Average mass166.131 Da
  • Monoisotopic mass166.026611 Da
  • ChemSpider ID8182

More details:

Featured data source

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

1,3-benzene dicarboxylic acid
1,3-Benzenedicarboxylic acid [ACD/Index Name]
121-91-5 [RN]
Acide isophtalique [French] [ACD/IUPAC Name]
Benzen-1,3-Dicarboxylic acid
benzene-1,3-dicarboxylic acid
hydrogen isophthalate
Isophthalic acid [ACD/IUPAC Name] [Wiki]
Isophthalsäure [German] [ACD/IUPAC Name]

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

AI3-16107 [DBID]
AIDS018124 [DBID]
AIDS-018124 [DBID]
BRN 1909332 [DBID]
CHEBI:30802 [DBID]
HSDB 2090 [DBID]
NSC 15310 [DBID]
NSC15310 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 412.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 217.3±20.5 °C
Index of Refraction: 1.618
Molar Refractivity: 40.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): -1.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 70.3±3.0 dyne/cm
Molar Volume: 114.5±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) =  1.66
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-008  (Modified Grain method)
    MP  (exp database):  347 deg C
    BP  (exp database):  100 @ 0.068 mm Hg deg C
    Subcooled liquid VP: 0.000122 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):  2451
       log Kow used: 1.66 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  130 mg/L (25 deg C)
        Exper. Ref:  BEMIS,AG ET AL (1982)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  100.11 mg/L
    Wat Sol (Exper. database match) =  130.00
       Exper. Ref:  BEMIS,AG ET AL (1982)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-012  atm-m3/mole
   Group Method:   3.88E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.319E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (exp database)
  Log Kaw used:  -10.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0222
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0078  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0047
   Biowin6 (MITI Non-Linear Model):   0.9569
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9855
 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):  0.0163 Pa (0.000122 mm Hg)
  Log Koa (Koawin est  ): 11.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000184 
       Octanol/air (Koa) model:  0.126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00662 
       Mackay model           :  0.0145 
       Octanol/air (Koa) model:  0.91 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3073 E-12 cm3/molecule-sec
      Half-Life =     8.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    98.179 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.57
      Log Koc:  1.855 

 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: 1.66 (expkow database)

 Volatilization from Water:
    Henry LC:  3.88E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.945E+009  hours   (8.104E+007 days)
    Half-Life from Model Lake : 2.122E+010  hours   (8.841E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       3.5e-005        196          1000       
   Water     27              360          1000       
   Soil      72.9            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 670 hr


Click to predict properties on the Chemicalize site

Feedback Form