ChemSpider 2D Image | 3524 | C9H18O

3524

  • Molecular FormulaC9H18O
  • Average mass142.239 Da
  • Monoisotopic mass142.135757 Da
  • ChemSpider ID20276

More details:






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

226-603-0 [EINECS]
3,5,5-Trimethylcapronaldehyde
3,5,5-Trimethylhexanal [ACD/IUPAC Name]
3,5,5-Trimethylhexanal [German] [ACD/IUPAC Name]
3,5,5-Triméthylhexanal [French] [ACD/IUPAC Name]
3524
5435-64-3 [RN]
Hexanal, 3,5,5-trimethyl- [ACD/Index Name]
MFCD00010441 [MDL number]
MN7820000
More...

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

U62H30BXPJ [DBID]
UNII:U62H30BXPJ [DBID]
303550_ALDRICH [DBID]
AI3-22274 [DBID]
BRN 1740882 [DBID]
FEMA No. 3524 [DBID]
NSC 21482 [DBID]
NSC21482 [DBID]
W352403_ALDRICH [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 216.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.3±3.0 kJ/mol
Flash Point: 46.7±0.0 °C
Index of Refraction: 1.416
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.12
ACD/KOC (pH 5.5): 879.60
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.12
ACD/KOC (pH 7.4): 879.60
Polar Surface Area: 17 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 25.2±3.0 dyne/cm
Molar Volume: 174.8±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  163.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  <-60 deg C
    BP  (exp database):  173 deg C
    VP  (exp database):  8.00E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  189.2
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1105.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-004  atm-m3/mole
   Group Method:   9.74E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.335E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -1.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7805
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6950  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6857  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8178
   Biowin6 (MITI Non-Linear Model):   0.9167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1923
 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):  10.7 Pa (0.08 mm Hg)
  Log Koa (Koawin est  ): 4.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-007 
       Octanol/air (Koa) model:  1.5E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.02E-005 
       Mackay model           :  2.25E-005 
       Octanol/air (Koa) model:  1.2E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0099 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.888 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.95
      Log Koc:  1.792 

 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 = 1.677 (BCF = 47.55)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.000974 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.934  hours
    Half-Life from Model Lake :      121.1  hours   (5.046 days)

 Removal In Wastewater Treatment:
    Total removal:              32.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     5.42  percent
    Total to Air:               27.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.2             7.78         1000       
   Water     16.3            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.455           8.1e+003     0          
     Persistence Time: 558 hr




                    

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