ChemSpider 2D Image | MFCD00156900 | C17H24O

MFCD00156900

  • Molecular FormulaC17H24O
  • Average mass244.372 Da
  • Monoisotopic mass244.182709 Da
  • ChemSpider ID38924

More details:

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

261-182-7 [EINECS]
2-Naphthalenecarboxaldehyde, 3-ethyl-5,6,7,8-tetrahydro-5,5,8,8-tetramethyl- [ACD/Index Name]
3-Éthyl-5,5,8,8-tétraméthyl-5,6,7,8-tétrahydro-2-naphtalènecarbaldéhyde [French] [ACD/IUPAC Name]
3-Ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenecarbaldehyde [ACD/IUPAC Name]
3-Ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalincarbaldehyd [German] [ACD/IUPAC Name]
3-Ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalene-2-carbaldehyde
3-ETHYL-5,6,7,8-TETRAHYDRO-5,5,8,8-TETRAMETHYL-2-NAPHTHALDEHYDE
3-Ethyl-5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenecarboxaldehyde
58243-85-9 [RN]
MFCD00156900
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2650998 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 329.6±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 111.9±11.1 °C
Index of Refraction: 1.517
Molar Refractivity: 78.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.38
ACD/LogD (pH 5.5): 5.56
ACD/BCF (pH 5.5): 9860.48
ACD/KOC (pH 5.5): 25143.26
ACD/LogD (pH 7.4): 5.56
ACD/BCF (pH 7.4): 9860.48
ACD/KOC (pH 7.4): 25143.26
Polar Surface Area: 17 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 257.6±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.99E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000534 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):  0.3807
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9465 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.438E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -1.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5480
   Biowin2 (Non-Linear Model)     :   0.9635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2572  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3849  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6350
   Biowin6 (MITI Non-Linear Model):   0.5172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4688
 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):  0.0712 Pa (0.000534 mm Hg)
  Log Koa (Koawin est  ): 7.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21E-005 
       Octanol/air (Koa) model:  7.62E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00152 
       Mackay model           :  0.00336 
       Octanol/air (Koa) model:  0.000609 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.8185 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.779 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.017400 E-17 cm3/molecule-sec
      Half-Life =     1.126 Days (at 7E11 mol/cm3)
      Half-Life =     27.034 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00244 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4242
      Log Koc:  3.628 

 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 = 3.650 (BCF = 4466)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  0.000352 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.195  hours
    Half-Life from Model Lake :      176.8  hours   (7.369 days)

 Removal In Wastewater Treatment:
    Total removal:              90.06  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.62  percent
    Total to Air:                0.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0532          1.47         1000       
   Water     5.19            900          1000       
   Soil      51.1            1.8e+003     1000       
   Sediment  43.7            8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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