ChemSpider 2D Image | 2-(2-Hydroxy-2-propanyl)-10-methylspiro[4.5]dec-6-ene-6-carbaldehyde | C15H24O2

2-(2-Hydroxy-2-propanyl)-10-methylspiro[4.5]dec-6-ene-6-carbaldehyde

  • Molecular FormulaC15H24O2
  • Average mass236.350 Da
  • Monoisotopic mass236.177628 Da
  • ChemSpider ID119122

More details:

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

2-(2-Hydroxy-2-propanyl)-10-methylspiro[4.5]dec-6-en-6-carbaldehyd [German] [ACD/IUPAC Name]
2-(2-Hydroxy-2-propanyl)-10-methylspiro[4.5]dec-6-ene-6-carbaldehyde [ACD/IUPAC Name]
2-(2-Hydroxy-2-propanyl)-10-méthylspiro[4.5]déc-6-ène-6-carbaldéhyde [French] [ACD/IUPAC Name]
Spiro(4.5)dec-6-ene-6-carboxaldehyde, 2-(1-hydroxy-1-methylethyl)-10-methyl-
Spiro[4.5]dec-6-ene-6-carboxaldehyde, 2-(1-hydroxy-1-methylethyl)-10-methyl- [ACD/Index Name]
86408-21-1 [RN]
Baimuxinal

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

Density: 1.0±0.1 g/cm3
Boiling Point: 360.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 70.2±6.0 kJ/mol
Flash Point: 153.7±15.8 °C
Index of Refraction: 1.516
Molar Refractivity: 68.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 156.73
ACD/KOC (pH 5.5): 1296.89
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 156.73
ACD/KOC (pH 7.4): 1296.89
Polar Surface Area: 37 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 38.8±5.0 dyne/cm
Molar Volume: 228.4±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-006  (Modified Grain method)
    Subcooled liquid VP: 2.4E-005 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):  34.85
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  590.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.998E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -6.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5518
   Biowin2 (Non-Linear Model)     :   0.9673
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2749  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3965  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6866
   Biowin6 (MITI Non-Linear Model):   0.5633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5432
 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):  0.0032 Pa (2.4E-005 mm Hg)
  Log Koa (Koawin est  ): 10.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000937 
       Octanol/air (Koa) model:  0.00566 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0328 
       Mackay model           :  0.0698 
       Octanol/air (Koa) model:  0.312 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.1128 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.034 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.182000 E-17 cm3/molecule-sec
      Half-Life =     6.297 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0513 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  127.1
      Log Koc:  2.104 

 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 = 2.381 (BCF = 240.2)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.492E+004  hours   (3538 days)
    Half-Life from Model Lake : 9.265E+005  hours   (3.86E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.0528          3.96         1000       
   Water     12.9            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  3.05            8.1e+003     0          
     Persistence Time: 1.53e+003 hr

Click to predict properties on the Chemicalize site


Advertisement