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ChemSpider 2D Image | (1S)-6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde | C10H14O

(1S)-6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID19968532

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

Date of deprecation: 12:52, Oct 22, 2013
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(1S)-6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-carbaldehyd [German] [ACD/IUPAC Name]
(1S)-6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde [ACD/IUPAC Name]
(1S)-6,6-Diméthylbicyclo[3.1.1]hept-2-ène-2-carbaldéhyde [French] [ACD/IUPAC Name]
(1S)-6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carboxaldehyde
Bicyclo[3.1.1]hept-2-ene-2-carboxaldehyde, 6,6-dimethyl-, (1S)- [ACD/Index Name]

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

Density: 1.1±0.0 g/cm3
Boiling Point: 215.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.0 mmHg at 25°C
Enthalpy of Vaporization: 45.2±0.0 kJ/mol
Flash Point: 78.9±0.0 °C
Index of Refraction: 1.561
Molar Refractivity: 45.9±0.0 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.24
ACD/KOC (pH 5.5): 752.31
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.24
ACD/KOC (pH 7.4): 752.31
Polar Surface Area: 17 Å2
Polarizability: 18.2±0.0 10-24cm3
Surface Tension: 40.3±0.0 dyne/cm
Molar Volume: 141.5±0.0 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) =  2.78
    Log Kow (Exper. database match) =  2.98
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.128  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  220.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  215.9
       log Kow used: 2.98 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  731.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.172E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (exp database)
  Log Kaw used:  -2.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7767
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6774  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8156
   Biowin6 (MITI Non-Linear Model):   0.8338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2306
 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):  15.9 Pa (0.119 mm Hg)
  Log Koa (Koawin est  ): 5.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-007 
       Octanol/air (Koa) model:  8.15E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.83E-006 
       Mackay model           :  1.51E-005 
       Octanol/air (Koa) model:  6.52E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.1357 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.560 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.183000 E-17 cm3/molecule-sec
      Half-Life =     0.969 Days (at 7E11 mol/cm3)
      Half-Life =     23.249 Hrs
   Fraction sorbed to airborne particulates (phi): 1.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  146.8
      Log Koc:  2.167 

 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 = 1.595 (BCF = 39.32)
       log Kow used: 2.98 (expkow database)

 Volatilization from Water:
    Henry LC:  7.04E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.44  hours
    Half-Life from Model Lake :      227.6  hours   (9.484 days)

 Removal In Wastewater Treatment:
    Total removal:               8.84  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.29  percent
    Total to Air:                3.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.279           4.2          1000       
   Water     16.7            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.365           8.1e+003     0          
     Persistence Time: 906 hr

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