ChemSpider 2D Image | (R)-alpha-campholenaldehyde | C10H16O

(R)-α-campholenaldehyde

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID1052175
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(R)-α-campholenaldehyde
(+)-campholenic aldehyde
(R)-(+)-campholenic aldehyde
?-campholenal
[(1R)-2,2,3-Trimethyl-3-cyclopenten-1-yl]acetaldehyd [German] [ACD/IUPAC Name]
[(1R)-2,2,3-Trimethyl-3-cyclopenten-1-yl]acetaldehyde [ACD/IUPAC Name]
[(1R)-2,2,3-Triméthyl-3-cyclopentén-1-yl]acétaldéhyde [French] [ACD/IUPAC Name]
[(1R)-2,2,3-Trimethylcyclopent-3-en-1-yl]acetaldehyde
224-815-8 [EINECS]
3-Cyclopentene-1-acetaldehyde, 2,2,3-trimethyl-, (1R)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01063075 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 201.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 70.6±7.8 °C
Index of Refraction: 1.446
Molar Refractivity: 46.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 107.87
ACD/KOC (pH 5.5): 992.56
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 107.87
ACD/KOC (pH 7.4): 992.56
Polar Surface Area: 17 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 25.1±3.0 dyne/cm
Molar Volume: 173.3±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.242  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  111.2
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  743.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.359E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -1.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7758
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6729  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6713  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8273
   Biowin6 (MITI Non-Linear Model):   0.8695
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2576
 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):  29.6 Pa (0.222 mm Hg)
  Log Koa (Koawin est  ): 5.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-007 
       Octanol/air (Koa) model:  4.08E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.66E-006 
       Mackay model           :  8.11E-006 
       Octanol/air (Koa) model:  3.27E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.0532 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.097 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 5.88E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  134.3
      Log Koc:  2.128 

 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 = 1.846 (BCF = 70.22)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  0.0003 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.667  hours
    Half-Life from Model Lake :      143.5  hours   (5.978 days)

 Removal In Wastewater Treatment:
    Total removal:              20.04  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.67  percent
    Total to Air:               11.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.123           1.38         1000       
   Water     12.9            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.6             8.1e+003     0          
     Persistence Time: 840 hr




                    

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