ChemSpider 2D Image | MFCD00015403 | C10H20O

MFCD00015403

  • Molecular FormulaC10H20O
  • Average mass156.265 Da
  • Monoisotopic mass156.151413 Da
  • ChemSpider ID99401

More details:






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

227-810-9 [EINECS]
3,7-Dimethyloctanal [ACD/IUPAC Name]
3,7-Dimethyloctanal [German] [ACD/IUPAC Name]
3,7-Diméthyloctanal [French] [ACD/IUPAC Name]
5988-91-0 [RN]
MFCD00015403
Octanal, 3,7-dimethyl- [ACD/Index Name]
25795-46-4 [RN]
3,7-Dimethyl-Octanal
4-01-00-03371 [Beilstein]
More...

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

F32WFZ5HGW [DBID]
UNII:F32WFZ5HGW [DBID]
BRN 1721497 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1156 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 5988910; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 197.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.4±3.0 kJ/mol
Flash Point: 75.8±10.7 °C
Index of Refraction: 1.420
Molar Refractivity: 48.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 407.14
ACD/KOC (pH 5.5): 2568.35
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 407.14
ACD/KOC (pH 7.4): 2568.35
Polar Surface Area: 17 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 26.2±3.0 dyne/cm
Molar Volume: 191.7±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  192.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.528  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  58.11
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  240.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.54E-004  atm-m3/mole
   Group Method:   1.38E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.868E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -1.573  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9578
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8762  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8189  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7562
   Biowin6 (MITI Non-Linear Model):   0.9117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4922
 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):  64.1 Pa (0.481 mm Hg)
  Log Koa (Koawin est  ): 5.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.68E-008 
       Octanol/air (Koa) model:  3.83E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.69E-006 
       Mackay model           :  3.74E-006 
       Octanol/air (Koa) model:  3.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.0549 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.373 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.72E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  147.7
      Log Koc:  2.169 

 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 = 2.084 (BCF = 121.4)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.00138 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.806  hours
    Half-Life from Model Lake :      124.5  hours   (5.188 days)

 Removal In Wastewater Treatment:
    Total removal:              44.55  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    13.37  percent
    Total to Air:               31.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.21            6.75         1000       
   Water     17.6            360          1000       
   Soil      80.1            720          1000       
   Sediment  1               3.24e+003    0          
     Persistence Time: 376 hr




                    

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