ChemSpider 2D Image | Tricyclo[5.2.1.0~2,6~]decane-3-carbaldehyde | C11H16O

Tricyclo[5.2.1.02,6]decane-3-carbaldehyde

  • Molecular FormulaC11H16O
  • Average mass164.244 Da
  • Monoisotopic mass164.120117 Da
  • ChemSpider ID141999

More details:

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

250-333-2 [EINECS]
4,7-Methano-1H-indene-1-carboxaldehyde, octahydro- [ACD/Index Name]
4,7-Methano-1H-indenecarboxaldehyde, octahydro-
Octahydro-4,7-methano-1H-indene-carboxaldehyde
Tricyclo[5.2.1.02,6]decan-3-carbaldehyd [German] [ACD/IUPAC Name]
Tricyclo[5.2.1.02,6]decane-3-carbaldehyde [ACD/IUPAC Name]
Tricyclo[5.2.1.02,6]décane-3-carbaldéhyde [French] [ACD/IUPAC Name]
[30772-79-3] [RN]
26896-50-4 [RN]
30772-79-3 [RN]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 247.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.5±3.0 kJ/mol
Flash Point: 85.5±11.2 °C
Index of Refraction: 1.583
Molar Refractivity: 48.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 75.50
ACD/KOC (pH 5.5): 768.84
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 75.50
ACD/KOC (pH 7.4): 768.84
Polar Surface Area: 17 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 146.0±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0595  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  458.3
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  188.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-005  atm-m3/mole
   Group Method:   6.58E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.806E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -2.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9540
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8585  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8074  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7957
   Biowin6 (MITI Non-Linear Model):   0.7433
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5558
 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):  7.55 Pa (0.0566 mm Hg)
  Log Koa (Koawin est  ): 5.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E-007 
       Octanol/air (Koa) model:  2.67E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.44E-005 
       Mackay model           :  3.18E-005 
       Octanol/air (Koa) model:  2.13E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.4526 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.427 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  362.8
      Log Koc:  2.560 

 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 = 1.243 (BCF = 17.49)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      115.3  hours   (4.806 days)
    Half-Life from Model Lake :       1366  hours   (56.91 days)

 Removal In Wastewater Treatment:
    Total removal:               3.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.04  percent
    Total to Air:                0.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.705           6.85         1000       
   Water     27.1            360          1000       
   Soil      72              720          1000       
   Sediment  0.195           3.24e+003    0          
     Persistence Time: 441 hr

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