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ChemSpider 2D Image | 3-Cyclohexylpropanal | C9H16O

3-Cyclohexylpropanal

  • Molecular FormulaC9H16O
  • Average mass140.223 Da
  • Monoisotopic mass140.120117 Da
  • ChemSpider ID70448

More details:

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

224-446-2 [EINECS]
3-Cyclohexylpropanal [ACD/IUPAC Name]
3-Cyclohexylpropanal [German] [ACD/IUPAC Name]
3-Cyclohexylpropanal [French] [ACD/IUPAC Name]
3-Cyclohexylpropionaldehyde
4361-28-8 [RN]
Cyclohexanepropanal [ACD/Index Name]
MFCD00012280 [MDL number]
[4361-28-8] [RN]
104-53-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC20772 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 195.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 78.9±0.0 °C
Index of Refraction: 1.443
Molar Refractivity: 41.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 117.61
ACD/KOC (pH 5.5): 1055.95
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 117.61
ACD/KOC (pH 7.4): 1055.95
Polar Surface Area: 17 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 157.9±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.276  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  193.5
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1760.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-004  atm-m3/mole
   Group Method:   9.30E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.632E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -2.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9654
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9116  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8421  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9163
   Biowin6 (MITI Non-Linear Model):   0.9582
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4500
 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):  33.9 Pa (0.254 mm Hg)
  Log Koa (Koawin est  ): 5.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E-008 
       Octanol/air (Koa) model:  3.4E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.2E-006 
       Mackay model           :  7.09E-006 
       Octanol/air (Koa) model:  2.72E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.7773 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.490 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.14E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  111.1
      Log Koc:  2.046 

 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 = 1.676 (BCF = 47.44)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.663  hours
    Half-Life from Model Lake :      193.8  hours   (8.075 days)

 Removal In Wastewater Treatment:
    Total removal:              10.72  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.24  percent
    Total to Air:                4.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.873           6.98         1000       
   Water     22.1            360          1000       
   Soil      76.6            720          1000       
   Sediment  0.437           3.24e+003    0          
     Persistence Time: 428 hr

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