ChemSpider 2D Image | 4-Cyclohexylbenzaldehyde | C13H16O

4-Cyclohexylbenzaldehyde

  • Molecular FormulaC13H16O
  • Average mass188.266 Da
  • Monoisotopic mass188.120117 Da
  • ChemSpider ID106866

More details:

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

248-582-7 [EINECS]
27634-89-5 [RN]
4-Cyclohexylbenzaldehyd [German] [ACD/IUPAC Name]
4-Cyclohexylbenzaldehyde [ACD/IUPAC Name]
4-Cyclohexylbenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 4-cyclohexyl- [ACD/Index Name]
[27634-89-5] [RN]
4-Cyclohexyl-benzaldehyde
4-cyclohexylbenzaldehyde(wxc09894)
4-CYCLOHEXYLBENZALDEHYDE|4-CYCLOHEXYLBENZALDEHYDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-26348 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 309.1±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.0±3.0 kJ/mol
    Flash Point: 122.2±8.2 °C
    Index of Refraction: 1.559
    Molar Refractivity: 58.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 734.38
    ACD/KOC (pH 5.5): 3917.68
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 734.38
    ACD/KOC (pH 7.4): 3917.68
    Polar Surface Area: 17 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 40.1±3.0 dyne/cm
    Molar Volume: 182.3±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00125  (Modified Grain method)
    Subcooled liquid VP: 0.00239 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):  6.824
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-005  atm-m3/mole
   Group Method:   2.08E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.538E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -2.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9972
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7306  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6852
   Biowin6 (MITI Non-Linear Model):   0.8532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1045
 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):  0.319 Pa (0.00239 mm Hg)
  Log Koa (Koawin est  ): 7.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E-006 
       Octanol/air (Koa) model:  7.57E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00034 
       Mackay model           :  0.000753 
       Octanol/air (Koa) model:  0.000605 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.4016 E-12 cm3/molecule-sec
      Half-Life =     0.377 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000546 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1234
      Log Koc:  3.091 

 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 = 2.786 (BCF = 610.8)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      40.02  hours   (1.668 days)
    Half-Life from Model Lake :      551.7  hours   (22.99 days)

 Removal In Wastewater Treatment:
    Total removal:              57.88  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.90  percent
    Total to Air:                0.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.359           9.04         1000       
   Water     14.1            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  11.3            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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