ChemSpider 2D Image | 1,4-dihydrobenzoic acid | C7H8O2

1,4-dihydrobenzoic acid

  • Molecular FormulaC7H8O2
  • Average mass124.137 Da
  • Monoisotopic mass124.052429 Da
  • ChemSpider ID70883

More details:

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

1,4-dihydrobenzoic acid
2,5-Cyclohexadien-1-carbonsäure [German] [ACD/IUPAC Name]
2,5-Cyclohexadiene-1-carboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
225-349-8 [EINECS]
4794-04-1 [RN]
Acide 2,5-cyclohexadiène-1-carboxylique [French] [ACD/IUPAC Name]
Cyclohexa-2,5-diene-1-carboxylic acid
MFCD00015374 [MDL number]
[4794-04-1] [RN]
2-Methyloxazole-4-carbohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1057104 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 245.3±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.1±6.0 kJ/mol
Flash Point: 110.6±18.9 °C
Index of Refraction: 1.539
Molar Refractivity: 33.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.63
ACD/LogD (pH 7.4): -1.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 105.3±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.029  (Modified Grain method)
    Subcooled liquid VP: 0.0447 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):  5445
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16075 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 :   7.70E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.700E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -4.502  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7611
   Biowin2 (Non-Linear Model)     :   0.8686
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2894  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0542  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5809
   Biowin6 (MITI Non-Linear Model):   0.5739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6482
 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):  5.96 Pa (0.0447 mm Hg)
  Log Koa (Koawin est  ): 6.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03E-007 
       Octanol/air (Koa) model:  6.64E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.82E-005 
       Mackay model           :  4.03E-005 
       Octanol/air (Koa) model:  5.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.7090 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.109 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.256 Min
   Fraction sorbed to airborne particulates (phi): 2.92E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.49
      Log Koc:  1.161 

 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: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  7.7E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      848.3  hours   (35.35 days)
    Half-Life from Model Lake :       9348  hours   (389.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0987          0.525        1000       
   Water     33              208          1000       
   Soil      66.8            416          1000       
   Sediment  0.0987          1.87e+003    0          
     Persistence Time: 259 hr

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