ChemSpider 2D Image | GU9060000 | C8H12O4

GU9060000

  • Molecular FormulaC8H12O4
  • Average mass172.178 Da
  • Monoisotopic mass172.073563 Da
  • ChemSpider ID13484

More details:






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

1,4-CHDA-HP
1,4-Cyclohexandicarbonsäure [German] [ACD/IUPAC Name]
1,4-Cyclohexanedicarboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
104431-10-9 [RN]
1076-97-7 [RN]
214-068-6 [EINECS]
Acide 1,4-cyclohexanedicarboxylique [French] [ACD/IUPAC Name]
Acide cyclohexane-1,4-dicarboxylique [French]
cyclohexane-1,4-dicarboxylic acid
GU9060000
More...

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

18W55738KH [DBID]
538035_ALDRICH [DBID]
68QED0R44U [DBID]
CCRIS 4693 [DBID]
Maybridge1_003835 [DBID]
NSC61121 [DBID]
NSC621 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 384.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 69.5±6.0 kJ/mol
Flash Point: 200.3±22.4 °C
Index of Refraction: 1.521
Molar Refractivity: 39.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.50
ACD/LogD (pH 5.5): -0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.96
ACD/LogD (pH 7.4): -3.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 131.0±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) =  0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-007  (Modified Grain method)
    MP  (exp database):  >300 deg C
    Subcooled liquid VP: 0.000248 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):  2.299e+004
       log Kow used: 0.95 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  800 mg/L (17 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29180 mg/L
    Wat Sol (Exper. database match) =  800.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.41E-012  atm-m3/mole
   Group Method:   4.45E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.439E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (KowWin est)
  Log Kaw used:  -9.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8110
   Biowin2 (Non-Linear Model)     :   0.8641
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5479  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3705  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6660
   Biowin6 (MITI Non-Linear Model):   0.6251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8085
 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):  0.0331 Pa (0.000248 mm Hg)
  Log Koa (Koawin est  ): 10.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E-005 
       Octanol/air (Koa) model:  0.00723 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00327 
       Mackay model           :  0.00721 
       Octanol/air (Koa) model:  0.366 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0947 E-12 cm3/molecule-sec
      Half-Life =     0.964 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00524 (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: 0.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.726E+009  hours   (7.193E+007 days)
    Half-Life from Model Lake : 1.883E+010  hours   (7.847E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.58e-005       23.1         1000       
   Water     31.4            208          1000       
   Soil      68.6            416          1000       
   Sediment  0.0586          1.87e+003    0          
     Persistence Time: 400 hr




                    

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