ChemSpider 2D Image | (Tricyclo[5.2.1.0~2,6~]dec-3-en-8-yloxy)acetaldehyde | C12H16O2

(Tricyclo[5.2.1.02,6]dec-3-en-8-yloxy)acetaldehyde

  • Molecular FormulaC12H16O2
  • Average mass192.254 Da
  • Monoisotopic mass192.115036 Da
  • ChemSpider ID152757

More details:






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

[(3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-5(or 6)-yl)oxy]acetaldehyde
(Tricyclo[5.2.1.02,6]dec-3-en-8-yloxy)acetaldehyd [German] [ACD/IUPAC Name]
(Tricyclo[5.2.1.02,6]dec-3-en-8-yloxy)acetaldehyde [ACD/IUPAC Name]
(Tricyclo[5.2.1.02,6]déc-3-én-8-yloxy)acétaldéhyde [French] [ACD/IUPAC Name]
Acetaldehyde, ((3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-6-yl)oxy)-
Acetaldehyde, 2-[(3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-6-yl)oxy]- [ACD/Index Name]
304-309-4 [EINECS]
72927-85-6 [RN]
Acetaldehyde, [(3a,4,5,6,7,7a-hexahydro- 4,7-methano-1H-inden-6-yl)oxy]-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 276.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 115.4±20.9 °C
Index of Refraction: 1.539
Molar Refractivity: 53.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 52.27
ACD/KOC (pH 5.5): 590.91
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 52.27
ACD/KOC (pH 7.4): 590.91
Polar Surface Area: 26 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 40.1±5.0 dyne/cm
Molar Volume: 170.4±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00463  (Modified Grain method)
    Subcooled liquid VP: 0.00822 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):  2306
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1029.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.079E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -3.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5933
   Biowin2 (Non-Linear Model)     :   0.9825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7880  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7573  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7362
   Biowin6 (MITI Non-Linear Model):   0.5401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4176
 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):  1.1 Pa (0.00822 mm Hg)
  Log Koa (Koawin est  ): 5.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E-006 
       Octanol/air (Koa) model:  3.84E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.89E-005 
       Mackay model           :  0.000219 
       Octanol/air (Koa) model:  3.07E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.0610 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.923 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.15
      Log Koc:  1.827 

 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 = 0.488 (BCF = 3.074)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      150.9  hours   (6.288 days)
    Half-Life from Model Lake :       1763  hours   (73.44 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.111           0.788        1000       
   Water     38.3            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.0929          3.24e+003    0          
     Persistence Time: 370 hr




                    

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