ChemSpider 2D Image | 2,4-Diphenyl-1,3-cyclobutanedicarboxylic acid | C18H16O4

2,4-Diphenyl-1,3-cyclobutanedicarboxylic acid

  • Molecular FormulaC18H16O4
  • Average mass296.317 Da
  • Monoisotopic mass296.104858 Da
  • ChemSpider ID70589

More details:

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

1,3-Cyclobutanedicarboxylic acid, 2,4-diphenyl- [ACD/Index Name]
2,4-Diphenyl-1,3-cyclobutandicarbonsäure [German] [ACD/IUPAC Name]
2,4-Diphenyl-1,3-cyclobutanedicarboxylic acid [ACD/IUPAC Name]
2,4-diphenylcyclobutane-1,3-dicarboxylic acid
224-724-3 [EINECS]
Acide 2,4-diphényl-1,3-cyclobutanedicarboxylique [French] [ACD/IUPAC Name]
1,3-CYCLOBUTANEDICARBOXYLICACID, 2,4-DIPHENYL-, (1A,2A,3B,4B)-
2,4-Diphenyl-cyclobutane-1,3-dicarboxylic acid
2,4-diphenylcyclobutane-1,3-dicarboxylicacid
481-07-2 [RN]
More...

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

CBDivE_013278 [DBID]
ChemDiv3_000069 [DBID]
NSC103001 [DBID]
UNII-821BB4R21V [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: 470.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 252.4±25.2 °C
Index of Refraction: 1.629
Molar Refractivity: 79.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 1.12
ACD/KOC (pH 5.5): 7.94
ACD/LogD (pH 7.4): -1.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 60.6±3.0 dyne/cm
Molar Volume: 223.8±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.79E-010  (Modified Grain method)
    MP  (exp database):  228 deg C
    Subcooled liquid VP: 1.18E-007 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):  55.09
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3777 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 :   2.74E-014  atm-m3/mole
   Group Method:   9.30E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.513E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -11.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1174
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1679  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0641  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2805
   Biowin6 (MITI Non-Linear Model):   0.0918
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6079
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.57E-005 Pa (1.18E-007 mm Hg)
  Log Koa (Koawin est  ): 15.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  381 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.873 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1682 E-12 cm3/molecule-sec
      Half-Life =     0.812 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.906 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.26E+004
      Log Koc:  4.513 

 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: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.084E+013  hours   (4.516E+011 days)
    Half-Life from Model Lake : 1.182E+014  hours   (4.926E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       3.59e-008       19.5         1000       
   Water     16.4            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.435           3.24e+003    0          
     Persistence Time: 780 hr

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