ChemSpider 2D Image | 7-Isopropyl-5-methylbicyclo[2.2.2]oct-4-ene-2-carbaldehyde | C13H20O

7-Isopropyl-5-methylbicyclo[2.2.2]oct-4-ene-2-carbaldehyde

  • Molecular FormulaC13H20O
  • Average mass192.297 Da
  • Monoisotopic mass192.151413 Da
  • ChemSpider ID98241

More details:






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

7-Isopropyl-5-methylbicyclo[2.2.2]oct-4-en-2-carbaldehyd [German] [ACD/IUPAC Name]
7-Isopropyl-5-methylbicyclo[2.2.2]oct-4-ene-2-carbaldehyde [ACD/IUPAC Name]
7-Isopropyl-5-méthylbicyclo[2.2.2]oct-4-ène-2-carbaldéhyde [French] [ACD/IUPAC Name]
Bicyclo[2.2.2]oct-4-ene-2-carboxaldehyde, 5-methyl-7-(1-methylethyl)- [ACD/Index Name]
269-522-6 [EINECS]
5(Or 6)-methyl-7(or 8)-(1-methylethyl)bicyclo(2.2.2)oct-5-ene-2-carbaldehyde
5-METHYL-7-(PROPAN-2-YL)BICYCLO[2.2.2]OCT-4-ENE-2-CARBALDEHYDE
68259-31-4 [RN]
69352-61-0 [RN]
Bicyclo(2.2.2)oct-5-ene-2-carboxaldehyde, 5(or 6)-methyl-7(or 8)-(1-methylethyl)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 270.0±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.8±3.0 kJ/mol
Flash Point: 94.6±16.8 °C
Index of Refraction: 1.495
Molar Refractivity: 57.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 433.94
ACD/KOC (pH 5.5): 2688.29
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 433.94
ACD/KOC (pH 7.4): 2688.29
Polar Surface Area: 17 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 32.2±5.0 dyne/cm
Molar Volume: 198.4±5.0 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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0101  (Modified Grain method)
    Subcooled liquid VP: 0.0138 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):  10.74
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.165 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-004  atm-m3/mole
   Group Method:   3.30E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.379E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -1.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.096
      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)    :   0.5985
   Biowin6 (MITI Non-Linear Model):   0.4994
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3124
 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):  1.84 Pa (0.0138 mm Hg)
  Log Koa (Koawin est  ): 6.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-006 
       Octanol/air (Koa) model:  3.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.89E-005 
       Mackay model           :  0.00013 
       Octanol/air (Koa) model:  2.45E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.8149 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.818 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 9.47E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  889
      Log Koc:  2.949 

 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 = 2.590 (BCF = 389)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      26.02  hours   (1.084 days)
    Half-Life from Model Lake :      400.1  hours   (16.67 days)

 Removal In Wastewater Treatment:
    Total removal:              44.37  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.98  percent
    Total to Air:                0.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0223          0.201        1000       
   Water     21.7            360          1000       
   Soil      73.3            720          1000       
   Sediment  4.98            3.24e+003    0          
     Persistence Time: 471 hr




                    

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