ChemSpider 2D Image | Uvitic acid | C9H8O4

Uvitic acid

  • Molecular FormulaC9H8O4
  • Average mass180.157 Da
  • Monoisotopic mass180.042252 Da
  • ChemSpider ID61445

More details:

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

1,3-Benzenedicarboxylic acid, 5-methyl- [ACD/Index Name]
207-881-2 [EINECS]
499-49-0 [RN]
5-Methyl-1,3-benzenedicarboxylic acid
5-Methylisophthalic acid [ACD/IUPAC Name]
5-Methylisophthalsäure [German] [ACD/IUPAC Name]
Acide 5-méthylisophtalique [French] [ACD/IUPAC Name]
MFCD00013986 [MDL number]
Uvitic acid
[499-49-0] [RN]
More...

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

641383_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC41436 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 408.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 215.1±21.9 °C
Index of Refraction: 1.603
Molar Refractivity: 44.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): -0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 130.8±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-006  (Modified Grain method)
    Subcooled liquid VP: 6.49E-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):  593.3
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.382 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-012  atm-m3/mole
   Group Method:   4.15E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.942E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -10.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0702
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9019  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5348  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9962
   Biowin6 (MITI Non-Linear Model):   0.9470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7092
 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):  0.00865 Pa (6.49E-005 mm Hg)
  Log Koa (Koawin est  ): 12.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000347 
       Octanol/air (Koa) model:  0.497 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0124 
       Mackay model           :  0.027 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5548 E-12 cm3/molecule-sec
      Half-Life =     6.879 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    82.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  115.9
      Log Koc:  2.064 

 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: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.894E+009  hours   (7.89E+007 days)
    Half-Life from Model Lake : 2.066E+010  hours   (8.607E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       7.78e-006       165          1000       
   Water     20              360          1000       
   Soil      79.9            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 739 hr

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