ChemSpider 2D Image | isodecanal | C10H20O

isodecanal

  • Molecular FormulaC10H20O
  • Average mass156.265 Da
  • Monoisotopic mass156.151413 Da
  • ChemSpider ID14172

More details:






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

1321-89-7 [RN]
215-328-1 [EINECS]
3085-26-5 [RN]
8-Methylnonan-1-al [ACD/IUPAC Name]
8-Methylnonanal [ACD/IUPAC Name]
8-Methylnonanal [German] [ACD/IUPAC Name]
8-Méthylnonanal [French] [ACD/IUPAC Name]
isodecanal
Nonanal, 8-methyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CA4031G8P7 [DBID]
UNII:CA4031G8P7 [DBID]
FEMA 2390 [DBID]
HSDB 1988 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 203.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 70.7±5.4 °C
Index of Refraction: 1.421
Molar Refractivity: 48.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 425.67
ACD/KOC (pH 5.5): 2651.51
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 425.67
ACD/KOC (pH 7.4): 2651.51
Polar Surface Area: 17 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 27.0±3.0 dyne/cm
Molar Volume: 191.3±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.419  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  197 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  50.29
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.29 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:   1.14E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.713E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -1.573  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.263
      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)    :   0.9053
   Biowin6 (MITI Non-Linear Model):   0.9635
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7896
 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):  51.1 Pa (0.383 mm Hg)
  Log Koa (Koawin est  ): 5.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E-008 
       Octanol/air (Koa) model:  4.5E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.12E-006 
       Mackay model           :  4.7E-006 
       Octanol/air (Koa) model:  3.6E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4749 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.723 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.41E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  168.1
      Log Koc:  2.226 

 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 = 2.141 (BCF = 138.3)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  0.00114 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.918  hours
    Half-Life from Model Lake :      125.7  hours   (5.239 days)

 Removal In Wastewater Treatment:
    Total removal:              42.49  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    15.47  percent
    Total to Air:               26.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.25            7.45         1000       
   Water     17.2            360          1000       
   Soil      80.4            720          1000       
   Sediment  1.13            3.24e+003    0          
     Persistence Time: 390 hr




                    

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