ChemSpider 2D Image | Isononanoic acid | C9H18O2

Isononanoic acid

  • Molecular FormulaC9H18O2
  • Average mass158.238 Da
  • Monoisotopic mass158.130676 Da
  • ChemSpider ID31022

More details:






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

Isononanoic acid
26896-18-4 [RN]
7-Methyloctanoic acid [ACD/IUPAC Name]
7-Methyloctansäure [German] [ACD/IUPAC Name]
Acide 7-méthyloctanoïque [French] [ACD/IUPAC Name]
Octanoic acid, 7-methyl- [ACD/Index Name]
[26896-18-4] [RN]
[693-19-6] [RN]
248-092-3 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:37108 [DBID]
LMFA01020003 [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: 253.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 54.0±6.0 kJ/mol
Flash Point: 129.7±6.9 °C
Index of Refraction: 1.439
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 19.20
ACD/KOC (pH 5.5): 171.53
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.75
Polar Surface Area: 37 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 172.1±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0146  (Modified Grain method)
    Subcooled liquid VP: 0.024 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):  195.5
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  593.15 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-006  atm-m3/mole
   Group Method:   3.97E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.555E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -3.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7449
   Biowin2 (Non-Linear Model)     :   0.8029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2141  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0050  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6198
   Biowin6 (MITI Non-Linear Model):   0.7647
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8278
 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):  3.2 Pa (0.024 mm Hg)
  Log Koa (Koawin est  ): 7.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.37E-007 
       Octanol/air (Koa) model:  4.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.39E-005 
       Mackay model           :  7.5E-005 
       Octanol/air (Koa) model:  0.00034 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7546 E-12 cm3/molecule-sec
      Half-Life =     1.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.158 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.44E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.61
      Log Koc:  1.598 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      186.8  hours   (7.783 days)
    Half-Life from Model Lake :       2143  hours   (89.3 days)

 Removal In Wastewater Treatment:
    Total removal:              12.13  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.76  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.9             26.3         1000       
   Water     24.1            360          1000       
   Soil      73              720          1000       
   Sediment  0.966           3.24e+003    0          
     Persistence Time: 477 hr




                    

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