ChemSpider 2D Image | 3-[(Octyloxy)carbonyl]-2,4-diphenylcyclobutanecarboxylic acid | C26H32O4

3-[(Octyloxy)carbonyl]-2,4-diphenylcyclobutanecarboxylic acid

  • Molecular FormulaC26H32O4
  • Average mass408.530 Da
  • Monoisotopic mass408.230072 Da
  • ChemSpider ID2367941

More details:

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

1,3-Cyclobutanedicarboxylic acid, 2,4-diphenyl-, monooctyl ester [ACD/Index Name]
3-[(Octyloxy)carbonyl]-2,4-diphenylcyclobutancarbonsäure [German] [ACD/IUPAC Name]
3-[(Octyloxy)carbonyl]-2,4-diphenylcyclobutanecarboxylic acid [ACD/IUPAC Name]
Acide 3-[(octyloxy)carbonyl]-2,4-diphénylcyclobutanecarboxylique [French] [ACD/IUPAC Name]
2,4-Diphenyl-cyclobutane-1,3-dicarboxylic acid monooctyl ester
3-(octyloxycarbonyl)-2,4-diphenylcyclobutanecarboxylic acid

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

A2188/0091997 [DBID]
BAS 00647305 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 553.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 182.0±23.6 °C
Index of Refraction: 1.554
Molar Refractivity: 116.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.46
ACD/LogD (pH 5.5): 6.26
ACD/BCF (pH 5.5): 15630.47
ACD/KOC (pH 5.5): 13972.81
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 273.92
ACD/KOC (pH 7.4): 244.87
Polar Surface Area: 64 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 364.8±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) =  7.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.36E-011  (Modified Grain method)
    Subcooled liquid VP: 7.13E-009 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):  0.002412
       log Kow used: 7.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00096371 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.37E-011  atm-m3/mole
   Group Method:   3.97E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.195E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.55  (KowWin est)
  Log Kaw used:  -8.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2739
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9938  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0146  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4555
   Biowin6 (MITI Non-Linear Model):   0.2325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3776
 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):  9.51E-007 Pa (7.13E-009 mm Hg)
  Log Koa (Koawin est  ): 16.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16 
       Octanol/air (Koa) model:  3.34E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.5061 E-12 cm3/molecule-sec
      Half-Life =     0.475 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.703 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.246E+005
      Log Koc:  5.351 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.286E-002  L/mol-sec
  Kb Half-Life at pH 8:     187.147  days   
  Kb Half-Life at pH 7:       5.124  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.000 (BCF = 10)
       log Kow used: 7.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.981E+009  hours   (1.242E+008 days)
    Half-Life from Model Lake : 3.252E+010  hours   (1.355E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.000613        11.4         1000       
   Water     3.22            360          1000       
   Soil      40.5            720          1000       
   Sediment  56.3            3.24e+003    0          
     Persistence Time: 1.62e+003 hr

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