ChemSpider 2D Image | 4-(4-Methyl-3-penten-1-yl)-3-cyclohexene-1-carbaldehyde | C13H20O

4-(4-Methyl-3-penten-1-yl)-3-cyclohexene-1-carbaldehyde

  • Molecular FormulaC13H20O
  • Average mass192.297 Da
  • Monoisotopic mass192.151413 Da
  • ChemSpider ID84142

More details:






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

253-617-4 [EINECS]
3-Cyclohexene-1-carboxaldehyde, 4-(4-methyl-3-penten-1-yl)- [ACD/Index Name]
4-(4-Methyl-3-penten-1-yl)-3-cyclohexen-1-carbaldehyd [German] [ACD/IUPAC Name]
4-(4-Methyl-3-penten-1-yl)-3-cyclohexene-1-carbaldehyde [ACD/IUPAC Name]
4-(4-Méthyl-3-pentén-1-yl)-3-cyclohexène-1-carbaldéhyde [French] [ACD/IUPAC Name]
4-(4-Methylpent-3-en-1-yl)cyclohex-3-ene-1-carbaldehyde
[37677-14-8]
1-(R)-Phenylethyl β-D-glucopyranoside
128352-68-1 [RN]
1-Formyl-4-isohexenyl-4-cyclohexene
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  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1523 (estimated with error: 45) NIST Spectra mainlib_285432
      1497.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 37677148; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1509 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 37677148; Active phase: OV-101; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126.) NIST Spectra nist ri
      1978 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 80 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 170 C; CAS no: 37677148; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 273.7±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 96.1±19.6 °C
Index of Refraction: 1.524
Molar Refractivity: 61.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 657.25
ACD/KOC (pH 5.5): 3618.55
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 657.25
ACD/KOC (pH 7.4): 3618.55
Polar Surface Area: 17 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 201.3±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00587  (Modified Grain method)
    Subcooled liquid VP: 0.00621 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):  4.348
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.796 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.28E-004  atm-m3/mole
   Group Method:   3.62E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.416E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -1.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9406
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7965  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7669  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7351
   Biowin6 (MITI Non-Linear Model):   0.7778
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3838
 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):  0.828 Pa (0.00621 mm Hg)
  Log Koa (Koawin est  ): 6.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62E-006 
       Octanol/air (Koa) model:  4.43E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000131 
       Mackay model           :  0.00029 
       Octanol/air (Koa) model:  3.54E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.6027 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00021 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  991.7
      Log Koc:  2.996 

 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 = 2.944 (BCF = 879.4)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      23.84  hours
    Half-Life from Model Lake :      376.4  hours   (15.68 days)

 Removal In Wastewater Treatment:
    Total removal:              67.65  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.48  percent
    Total to Air:                0.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0262          0.254        1000       
   Water     19.4            360          1000       
   Soil      68.2            720          1000       
   Sediment  12.3            3.24e+003    0          
     Persistence Time: 507 hr




                    

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