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Search term: MF = 'C_{28}H_{28}O_{6}'
ChemSpider 2D Image | 2-Cyclohexyl-1,4-phenylene bis(3-methoxybenzoate) | C28H28O6

2-Cyclohexyl-1,4-phenylene bis(3-methoxybenzoate)

  • Molecular FormulaC28H28O6
  • Average mass460.518 Da
  • Monoisotopic mass460.188599 Da
  • ChemSpider ID2109389

More details:

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

2-Cyclohexyl-1,4-phenylen-bis(3-methoxybenzoat) [German] [ACD/IUPAC Name]
2-Cyclohexyl-1,4-phenylene bis(3-methoxybenzoate) [ACD/IUPAC Name]
Benzoic acid, 3-methoxy-, 2-cyclohexyl-1,4-phenylene ester [ACD/Index Name]
Bis(3-méthoxybenzoate) de 2-cyclohexyl-1,4-phénylène [French] [ACD/IUPAC Name]
2-cyclohexyl-4-[(3-methoxybenzoyl)oxy]phenyl 3-methoxybenzoate
352338-96-6 [RN]
3-CYCLOHEXYL-4-(3-METHOXYBENZOYLOXY)PHENYL 3-METHOXYBENZOATE
QSPWAHQANURPLC-UHFFFAOYSA-N

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

AG-205/33169003 [DBID]
ZINC08427498 [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: 638.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.3±3.0 kJ/mol
    Flash Point: 272.5±31.5 °C
    Index of Refraction: 1.583
    Molar Refractivity: 128.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 7.90
    ACD/LogD (pH 5.5): 6.71
    ACD/BCF (pH 5.5): 73967.99
    ACD/KOC (pH 5.5): 106375.51
    ACD/LogD (pH 7.4): 6.71
    ACD/BCF (pH 7.4): 73967.99
    ACD/KOC (pH 7.4): 106375.51
    Polar Surface Area: 71 Å2
    Polarizability: 51.0±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 385.5±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) =  7.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-011  (Modified Grain method)
    Subcooled liquid VP: 3.4E-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):  0.0003044
       log Kow used: 7.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0025713 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.788E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.76  (KowWin est)
  Log Kaw used:  -8.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1951
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2708  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7269  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6001
   Biowin6 (MITI Non-Linear Model):   0.3950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3545
 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):  4.53E-007 Pa (3.4E-009 mm Hg)
  Log Koa (Koawin est  ): 15.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.62 
       Octanol/air (Koa) model:  1.61E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2918 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.376E+005
      Log Koc:  5.528 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.918E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.182  days   
  Kb Half-Life at pH 7:      41.825  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.775 (BCF = 5956)
       log Kow used: 7.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.844E+006  hours   (2.435E+005 days)
    Half-Life from Model Lake : 6.375E+007  hours   (2.656E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0599          7.71         1000       
   Water     1.8             900          1000       
   Soil      33.5            1.8e+003     1000       
   Sediment  64.6            8.1e+003     0          
     Persistence Time: 3.46e+003 hr

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